ChemSpider 2D Image | Ethyl tosylcarbamate | C10H13NO4S

Ethyl tosylcarbamate

  • Molecular FormulaC10H13NO4S
  • Average mass243.279 Da
  • Monoisotopic mass243.056534 Da
  • ChemSpider ID71983

More details:

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

[(4-Méthylphényl)sulfonyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
1315116 [Beilstein]
226-952-9 [EINECS]
2OVMSWR D1 [WLN]
5577-13-9 [RN]
Carbamic acid, [(4-methylphenyl)sulfonyl]-, ethyl ester
Carbamic acid, N-[(4-methylphenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
Ethyl [(4-methylphenyl)sulfonyl]carbamate [ACD/IUPAC Name]
Ethyl N-[(4-methylphenyl)sulfonyl]carbamate
Ethyl tosylcarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_005555 [DBID]
UPCMLD00WCRH1-296 [DBID]
ZINC00046534 [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: 1.530
Molar Refractivity: 59.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.94
ACD/KOC (pH 5.5): 46.57
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.20
Polar Surface Area: 81 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 192.8±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-006  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  501.8
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.961E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6864
   Biowin2 (Non-Linear Model)     :   0.5328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1125
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0290
 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):  0.00864 Pa (6.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  8.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.00673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5748 E-12 cm3/molecule-sec
      Half-Life =     1.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.9
      Log Koc:  2.662 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.206E+002  L/mol-sec
  Kb Half-Life at pH 8:      16.030  minutes
  Kb Half-Life at pH 7:       2.672  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.842 (BCF = 6.954)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+005  hours   (5367 days)
    Half-Life from Model Lake : 1.405E+006  hours   (5.855E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0655          29.9         1000       
   Water     23.4            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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