ChemSpider 2D Image | Ethyl carbamate | C3H7NO2

Ethyl carbamate

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID5439

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

Ethyl carbamate [ACD/IUPAC Name]
51-79-6 [RN]
Carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamate, Ethyl
carbamato de etila [Portuguese]
Carbamic acid, ethyl ester [ACD/Index Name]
Carbamic acid, ethyl ester (8CI 9CI)
Carbamidsaeure-aethylester [German]
ethyl ester of carbamic acid
Ethyl urethan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

418323_ALDRICH [DBID]
418331_ALDRICH [DBID]
94300_FLUKA [DBID]
a 11032 [DBID]
AI3-00553 [DBID]
AIDS025986 [DBID]
AIDS-025986 [DBID]
C01537 [DBID]
CCRIS 619 [DBID]
CHEBI:17967 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 105.7±23.0 °C at 760 mmHg
Vapour Pressure: 15.9±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.2±6.0 kJ/mol
Flash Point: 17.7±22.6 °C
Index of Refraction: 1.423
Molar Refractivity: 20.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 79.9±7.0 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) =  -0.02
    Log Kow (Exper. database match) =  -0.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.415  (Modified Grain method)
    MP  (exp database):  49 deg C
    BP  (exp database):  185 deg C
    VP  (exp database):  2.62E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.453 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.68e+005
       log Kow used: -0.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.8e+005 mg/L (15 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6808e+005 mg/L
    Wat Sol (Exper. database match) =  480000.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.43E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (exp database)
  Log Kaw used:  -5.580  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7847
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9128  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.6945
 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):  60.4 Pa (0.453 mm Hg)
  Log Koa (Koawin est  ): 5.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-008 
       Octanol/air (Koa) model:  6.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-006 
       Mackay model           :  3.97E-006 
       Octanol/air (Koa) model:  5.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3505 E-12 cm3/molecule-sec
      Half-Life =     1.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.79
      Log Koc:  1.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (expkow database)

 Volatilization from Water:
    Henry LC:  6.43E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       8595  hours   (358.1 days)
    Half-Life from Model Lake : 9.385E+004  hours   (3910 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       1.06            34.9         1000       
   Water     41.3            360          1000       
   Soil      57.6            720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 481 hr




                    

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