ChemSpider 2D Image | MFCD00047870 | C4H8N2O3

MFCD00047870

  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID62588

More details:

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

626-36-8 [RN]
Allophanic Acid Ethyl Ester
Carbamic acid, (aminocarbonyl)-, ethyl ester
Carbamic acid, N-(aminocarbonyl)-, ethyl ester [ACD/Index Name]
Carbamoylcarbamate d'éthyle [French] [ACD/IUPAC Name]
Ethyl allophanate
Ethyl carbamoylcarbamate [ACD/IUPAC Name]
Ethyl N-(aminocarbonyl)carbamate
ethyl N-carbamoylcarbamate
Ethyl-carbamoylcarbamat [German] [ACD/IUPAC Name]
More...

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

AIDS018461 [DBID]
AIDS-018461 [DBID]
NSC 119864 [DBID]
NSC 272 [DBID]
NSC119864 [DBID]
NSC272 [DBID]
ZINC01555401 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.461
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.77
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.62
Polar Surface Area: 81 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 107.7±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-005  (Modified Grain method)
    MP  (exp database):  196.5 deg C
    Subcooled liquid VP: 0.00358 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):  3371
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.893E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -7.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3689
   Biowin6 (MITI Non-Linear Model):   0.3016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  0.477 Pa (0.00358 mm Hg)
  Log Koa (Koawin est  ): 7.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-006 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000227 
       Mackay model           :  0.000503 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6505 E-12 cm3/molecule-sec
      Half-Life =     1.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.77
      Log Koc:  0.890 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.603E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.629  days   
  Kb Half-Life at pH 7:       6.095  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+006  hours   (5.531E+004 days)
    Half-Life from Model Lake : 1.448E+007  hours   (6.034E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0119          38.6         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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