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tert-Octyl isocyanide

24899 (ChemSpider ID)
C₉H₁₇N
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Mass

Molecular weight:	139.238
Nominal mass:	139 Da
Average mass:	139.238 Da
Monoisotopic mass:	139.1361 Da

Machine readable identifiers

Systematic name:

2,4,4-trimethylpentan-2-yl isocyanide

SMILES:

[C-]#[N+]C(C)(C)CC(C)(C)C Copied

InChI:

InChI=1/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3 Copied

InChIKey:

YVPXQMYCTGCWBE-UHFFFAOYAY

Std. InChI:

InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3 Copied

Std. InChIKey:

YVPXQMYCTGCWBE-UHFFFAOYSA-N
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Identifiers

Properties

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

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	4.36 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  73.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.02
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.340E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  1.059  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3134
   Biowin2 (Non-Linear Model)     :   0.0820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4846
   Biowin6 (MITI Non-Linear Model):   0.4577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 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):  1.6E+004 Pa (120 mm Hg)
  Log Koa (Koawin est  ): 3.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-010 
       Octanol/air (Koa) model:  2.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-009 
       Mackay model           :  1.5E-008 
       Octanol/air (Koa) model:  2.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2494 E-12 cm3/molecule-sec
      Half-Life =     4.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.451 (BCF = 282.3)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.28 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.207  hours
    Half-Life from Model Lake :      112.1  hours   (4.671 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.22  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    19.93  percent
    Total to Air:               79.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28              114          1000       
   Water     41.4            900          1000       
   Soil      18.5            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 188 hr

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.41
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.31
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	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	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00

tert-Octyl isocyanide

Systematic name:

SMILES:

InChI:

InChIKey:

Std. InChI:

Std. InChIKey:

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