ChemSpider 2D Image | MFCD01738220 | C5H11NO2

MFCD01738220

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID12187

More details:






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

211-695-7 [EINECS]
60754-24-7 [RN]
687-48-9 [RN]
Carbamic acid, N,N-dimethyl-, ethyl ester [ACD/Index Name]
Diméthylcarbamate d'éthyle [French] [ACD/IUPAC Name]
Ethyl dimethylcarbamate [ACD/IUPAC Name]
Ethyl-dimethylcarbamat [German] [ACD/IUPAC Name]
MFCD01738220
(CH3)2NCOOC2H5
4-04-00-00222 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1UVQ9E6OHE [DBID]
BRN 1744697 [DBID]
CCRIS 4092 [DBID]
NSC 14090 [DBID]
NSC14090 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 126.7±7.0 °C at 760 mmHg
Vapour Pressure: 11.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 30.4±18.2 °C
Index of Refraction: 1.418
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.01
ACD/KOC (pH 5.5): 110.25
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.01
ACD/KOC (pH 7.4): 110.25
Polar Surface Area: 30 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 121.8±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) =  0.86
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.786e+004
       log Kow used: 0.89 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (exp database)
  Log Kaw used:  -4.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7713
   Biowin2 (Non-Linear Model)     :   0.9133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.5126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6234
 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):  1.55E+003 Pa (11.6 mm Hg)
  Log Koa (Koawin est  ): 5.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-009 
       Octanol/air (Koa) model:  1.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-008 
       Mackay model           :  1.55E-007 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3905 E-12 cm3/molecule-sec
      Half-Life =     1.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.29
      Log Koc:  1.307 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.114E-011  L/mol-sec
  Kb Half-Life at pH 8: 7.053E+008  years  
  Kb Half-Life at pH 7: 7.053E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  2.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2506  hours   (104.4 days)
    Half-Life from Model Lake : 2.743E+004  hours   (1143 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            27.3         1000       
   Water     41.4            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 413 hr




                    

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