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2-methyl-2-[({[2-(propan-2-ylidene)hydrazinyl]carbonyl}oxy)methyl]pentyl 2-(propan-2-ylidene)hydrazinecarboxylate

105084 (ChemSpider ID)
C₁₅H₂₈N₄O₄
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Mass

Molecular weight:	328.4072
Nominal mass:	328 Da
Average mass:	328.4072 Da
Monoisotopic mass:	328.211055 Da

Machine readable identifiers

Systematic name:

2-methyl-2-[({[2-(propan-2-ylidene)hydrazinyl]carbonyl}oxy)methyl]pentyl 2-(propan-2-ylidene)hydrazinecarboxylate

SMILES:

O=C(OCC(COC(=O)N/N=C(\C)C)(C)CCC)N/N=C(\C)C Copied

InChI:

InChI=1/C15H28N4O4/c1-7-8-15(6,9-22-13(20)18-16-11(2)3)10-23-14(21)19-17-12(4)5/h7-10H2,1-6H3,(H,18,20)(H,19,21) Copied

InChIKey:

WLSWIPXQPOWVGX-UHFFFAOYAT

Std. InChI:

InChI=1S/C15H28N4O4/c1-7-8-15(6,9-22-13(20)18-16-11(2)3)10-23-14(21)19-17-12(4)5/h7-10H2,1-6H3,(H,18,20)(H,19,21) Copied

Std. InChIKey:

WLSWIPXQPOWVGX-UHFFFAOYSA-N

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Patents

Identifiers

Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Pred. Prop. (ChemAxon)

ACD/LogP:	1.92	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.92	ACD/LogD (pH 7.4):	1.92
ACD/BCF (pH 5.5):	17.03	ACD/BCF (pH 7.4):	17.05
ACD/KOC (pH 5.5):	264.59	ACD/KOC (pH 7.4):	264.96
#H bond acceptors:	8	#H bond donors:	2
#Freely Rotating Bonds:	10	Polar Surface Area:	83.8 Å²
Index of Refraction:	1.495	Molar Refractivity:	87.79 cm³
Molar Volume:	300.6 cm³	Polarizability:	34.8 10^-24cm³
Surface Tension:	35.1 dyne/cm	Density:	1.09 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-005  (Modified Grain method)
    Subcooled liquid VP: 4.16E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4931
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.151 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.313E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -6.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4073
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1284
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00555 Pa (4.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000541 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9942 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.791E+004
      Log Koc:  4.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.367E-005  L/mol-sec
  Kb Half-Life at pH 8:     409.225  years  
  Kb Half-Life at pH 7:    4092.249  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.113 (BCF = 1296)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+005  hours   (1.078E+004 days)
    Half-Life from Model Lake : 2.823E+006  hours   (1.176E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.024           12.8         1000       
   Water     8.62            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 2.13e+003 hr

Calculate properties at chemicalize.org

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Other Enzymes	AChE, acetylcholinesterase	1eve	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00

2-methyl-2-[({[2-(propan-2-ylidene)hydrazinyl]carbonyl}oxy)methyl]pentyl 2-(propan-2-ylidene)hydrazinecarboxylate

Systematic name:

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InChI:

InChIKey:

Std. InChI:

Std. InChIKey:

Associated Data Sources and Commercial Suppliers

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SimBioSys LASSO

2-methyl-2-[({[2-(propan-2-yli​dene)hydrazinyl]carbonyl}oxy)m​ethyl]pentyl 2-(propan-2-ylide​ne)hydrazinecarboxylate

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InChI:

InChIKey:

Std. InChI:

Std. InChIKey:

Associated Data Sources and Commercial Suppliers

Patents

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Properties

Pharmacological Links

SimBioSys LASSO

2-methyl-2-[({[2-(propan-2-ylidene)hydrazinyl]carbonyl}oxy)methyl]pentyl 2-(propan-2-ylidene)hydrazinecarboxylate