ChemSpider 2D Image | [(Isopropoxycarbonyl)imino]di-2,1-ethanediyl bis(phenylcarbamate) | C22H27N3O6

[(Isopropoxycarbonyl)imino]di-2,1-ethanediyl bis(phenylcarbamate)

  • Molecular FormulaC22H27N3O6
  • Average mass429.466 Da
  • Monoisotopic mass429.189972 Da
  • ChemSpider ID2369176

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[(Isopropoxycarbonyl)imino]di-2,1-ethandiyl-bis(phenylcarbamat) [German] [ACD/IUPAC Name]
[(Isopropoxycarbonyl)imino]di-2,1-ethanediyl bis(phenylcarbamate) [ACD/IUPAC Name]
Bis(phénylcarbamate) de [(isopropoxycarbonyl)imino]di-2,1-éthanediyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N-bis[2-[[(phenylamino)carbonyl]oxy]ethyl]-, 1-methylethyl ester [ACD/Index Name]
2-({2-[(PHENYLCARBAMOYL)OXY]ETHYL}[(PROPAN-2-YLOXY)CARBONYL]AMINO)ETHYL N-PHENYLCARBAMATE
2-[(ISOPROPOXYCARBONYL)({2-[(PHENYLCARBAMOYL)OXY]ETHYL})AMINO]ETHYL N-PHENYLCARBAMATE
isopropyl bis{2-[(anilinocarbonyl)oxy]ethyl}carbamate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/33767019 [DBID]
BAS 00674527 [DBID]
ZINC06190572 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 516.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.9±28.2 °C
Index of Refraction: 1.598
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 728.44
ACD/KOC (pH 5.5): 3894.93
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 728.44
ACD/KOC (pH 7.4): 3894.96
Polar Surface Area: 106 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 339.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 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):  496.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-010  (Modified Grain method)
    Subcooled liquid VP: 3.44E-008 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):  0.6393
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -14.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0379
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1540  (months      )
   Biowin4 (Primary Survey Model) :   3.8188  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4660
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0971
 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):  4.59E-006 Pa (3.44E-008 mm Hg)
  Log Koa (Koawin est  ): 18.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  8.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9234 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.088E+005
      Log Koc:  5.490 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.686E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.862  years  
  Kb Half-Life at pH 7:      38.624  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.453 (BCF = 283.6)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+013  hours   (6.121E+011 days)
    Half-Life from Model Lake : 1.602E+014  hours   (6.677E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       1.32e-008       2.04         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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