ChemSpider 2D Image | Methyl carbamate | C2H5NO2

Methyl carbamate

  • Molecular FormulaC2H5NO2
  • Average mass75.067 Da
  • Monoisotopic mass75.032028 Da
  • ChemSpider ID11229

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

209-939-2 [EINECS]
598-55-0 [RN]
Carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, methyl ester [ACD/Index Name]
Methoxyformamide
Methyl carbamate [ACD/IUPAC Name] [Wiki]
Methylcarbamat [German] [ACD/IUPAC Name]
Methylurethane (VAN)
MFCD00007964 [MDL number]
Monomethyl carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

246352_ALDRICH [DBID]
AI3-11025 [DBID]
BRN 0635779 [DBID]
CCRIS 885 [DBID]
HSDB 2587 [DBID]
NCI-C55594 [DBID]
NSC 3054 [DBID]
NSC3054 [DBID]
ZINC05224857 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 178.7±8.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 105.2±14.8 °C
Index of Refraction: 1.399
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.14
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.14
Polar Surface Area: 52 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 68.7±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) =  -0.51
    Log Kow (Exper. database match) =  -0.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.548  (Modified Grain method)
    MP  (exp database):  54 deg C
    BP  (exp database):  177 deg C
    Subcooled liquid VP: 1.01 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):  4.882e+005
       log Kow used: -0.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.91e+005 mg/L (16 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8767e+005 mg/L
    Wat Sol (Exper. database match) =  691000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (exp database)
  Log Kaw used:  -5.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7913
   Biowin2 (Non-Linear Model)     :   0.9504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4457
   Biowin6 (MITI Non-Linear Model):   0.6893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 5.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  3.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  2.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3528 E-12 cm3/molecule-sec
      Half-Life =     3.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.393
      Log Koc:  0.806 

 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: -0.66 (expkow database)

 Volatilization from Water:
    Henry LC:  3.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+004  hours   (533.8 days)
    Half-Life from Model Lake : 1.398E+005  hours   (5826 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       0.807           76.6         1000       
   Water     40.1            360          1000       
   Soil      59              720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 528 hr




                    

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