InChI=1/C13H22N4O7/c1-13(2,3)24-12(23)17-6-10(20)15-4-8(18)14-5-9(19)16-7-11(21)22/h4-7H2,1-3H3,(H,14,18)(H,15,20)(H,16,19)(H,17,23)(H,21,22)

Molecular weight:	346.3364
Nominal mass:	346 Da
Average mass:	346.3364 Da
Monoisotopic mass:	346.148849 Da

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Properties

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

ACD/LogP:		# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	11	#H bond donors:	5
#Freely Rotating Bonds:	10	Polar Surface Area:	116.77 Å²
Index of Refraction:	1.509	Molar Refractivity:	80.04 cm³
Molar Volume:	267.9 cm³	Polarizability:	31.73 10^-24cm³
Surface Tension:	51.5 dyne/cm	Density:	1.292 g/cm³
Flash Point:	426 °C	Enthalpy of Vaporization:	123.54 kJ/mol
Boiling Point:	780.8 °C at 760 mmHg	Vapour Pressure:	1.01E-26 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-015  (Modified Grain method)
    Subcooled liquid VP: 3.8E-012 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):  2.39e+004
       log Kow used: -2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.19  (KowWin est)
  Log Kaw used:  -21.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1814
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3769  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3901  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4659
   Biowin6 (MITI Non-Linear Model):   0.2523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1498
 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):  5.07E-010 Pa (3.8E-012 mm Hg)
  Log Koa (Koawin est  ): 19.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+003 
       Octanol/air (Koa) model:  2.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0917 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.38
      Log Koc:  1.573 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-005  L/mol-sec
  Kb Half-Life at pH 8:     862.963  years  
  Kb Half-Life at pH 7:    8629.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.728E+019  hours   (3.22E+018 days)
    Half-Life from Model Lake :  8.43E+020  hours   (3.513E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.37e-011       7.53         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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2,2-Dimethyl-4,7,10,13-tetraoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-oic acid

Systematic name:

SMILES:

InChI:

InChIKey:

Std. InChI:

Std. InChIKey:

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2,2-Dimethyl-4,7,10,13-tetraox​o-3-oxa-5,8,11,14-tetraazahexa​decan-16-oic acid

Systematic name:

SMILES:

InChI:

InChIKey:

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2,2-Dimethyl-4,7,10,13-tetraoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-oic acid