ChemSpider 2D Image | Ethyl {[(4-methylphenyl)sulfonyl]methyl}carbamate | C11H15NO4S

Ethyl {[(4-methylphenyl)sulfonyl]methyl}carbamate

  • Molecular FormulaC11H15NO4S
  • Average mass257.306 Da
  • Monoisotopic mass257.072174 Da
  • ChemSpider ID1369388

More details:

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

{[(4-Méthylphényl)sulfonyl]méthyl}carbamate d'éthyle [French] [ACD/IUPAC Name]
2850-26-2 [RN]
Carbamic acid, N-[[(4-methylphenyl)sulfonyl]methyl]-, ethyl ester [ACD/Index Name]
Ethyl {[(4-methylphenyl)sulfonyl]methyl}carbamate [ACD/IUPAC Name]
ethyl n-[(4-methylbenzenesulfonyl)methyl]carbamate
Ethyl-{[(4-methylphenyl)sulfonyl]methyl}carbamat [German] [ACD/IUPAC Name]
(Toluene-4-sulfonylmethyl)-carbamic acid ethyl ester
AC1LWE0G
AC1Q35DA
AGN-PC-0K8M89
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12512301 [DBID]
BAS 01259133 [DBID]
BIM-0049396.P001 [DBID]
CBMicro_049526 [DBID]
ZINC02061465 [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: 450.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.1±28.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 64.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.49
    ACD/KOC (pH 5.5): 85.14
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 3.47
    ACD/KOC (pH 7.4): 84.77
    Polar Surface Area: 81 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 209.3±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3.42E-005 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):  5183
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7593
   Biowin2 (Non-Linear Model)     :   0.7194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0768
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0550
 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):  0.00456 Pa (3.42E-005 mm Hg)
  Log Koa (Koawin est  ): 8.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000658 
       Octanol/air (Koa) model:  3.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0232 
       Mackay model           :  0.05 
       Octanol/air (Koa) model:  0.00249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2138 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511.6
      Log Koc:  2.709 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.102  years  
  Kb Half-Life at pH 7:      41.020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.299E+005  hours   (3.874E+004 days)
    Half-Life from Model Lake : 1.014E+007  hours   (4.227E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0133          4.06         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 989 hr

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