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ChemSpider 2D Image | ethyl methylsulfonylcarbamate | C4H9NO4S

ethyl methylsulfonylcarbamate

  • Molecular FormulaC4H9NO4S
  • Average mass167.184 Da
  • Monoisotopic mass167.025223 Da
  • ChemSpider ID1013304

More details:

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

(Méthylsulfonyl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(methylsulfonyl)-, ethyl ester [ACD/Index Name]
Ethyl (methylsulfonyl)carbamate [ACD/IUPAC Name]
ethyl methylsulfonylcarbamate
Ethyl-(methylsulfonyl)carbamat [German] [ACD/IUPAC Name]
(methylsulfonyl)-carbamic acid ethyl ester
49671-33-2 [RN]
CARBAMIC ACID, (METHYLSULFONYL)-, ETHYL ESTER
ethyl N-methylsulfonylcarbamate
MFCD03426546

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

AJ-087/25124019 [DBID]
ZINC00967497 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.458
    Molar Refractivity: 34.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.66
    ACD/LogD (pH 7.4): -2.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 127.9±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00572  (Modified Grain method)
    Subcooled liquid VP: 0.0128 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):  6.196e+004
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4364e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -5.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6680
   Biowin2 (Non-Linear Model)     :   0.6536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2650
   Biowin6 (MITI Non-Linear Model):   0.1380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 5.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  1.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  1.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4113 E-12 cm3/molecule-sec
      Half-Life =     1.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.67
      Log Koc:  1.067 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.434E+003  L/mol-sec
  Kb Half-Life at pH 8:       8.053  minutes
  Kb Half-Life at pH 7:       1.342  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.351E+004  hours   (979.6 days)
    Half-Life from Model Lake : 2.566E+005  hours   (1.069E+004 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       0.614           30.5         1000       
   Water     40.2            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0742          3.24e+003    0          
     Persistence Time: 514 hr

    Click to predict properties on the Chemicalize site


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