ChemSpider 2D Image | Ethyl 4-(methylsulfonyl)benzoate | C10H12O4S

Ethyl 4-(methylsulfonyl)benzoate

  • Molecular FormulaC10H12O4S
  • Average mass228.265 Da
  • Monoisotopic mass228.045624 Da
  • ChemSpider ID205716

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

4-(Méthylsulfonyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
4-Methanesulfonyl-benzoic acid ethyl ester
6274-54-0 [RN]
Benzoic acid, 4-(methylsulfonyl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(methylsulfonyl)benzoate [ACD/IUPAC Name]
Ethyl-4-(methylsulfonyl)benzoat [German] [ACD/IUPAC Name]
4-(methylsulfonyl)Benzoic acid ethyl ester
4-METHANESULFONYL-BENZOICACIDETHYLESTER
67936-16-7 [RN]
Benzoic acid,4-(methylsulfonyl)-, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC37493 [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: 387.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 188.0±25.7 °C
    Index of Refraction: 1.515
    Molar Refractivity: 55.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.61
    ACD/KOC (pH 5.5): 87.28
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.61
    ACD/KOC (pH 7.4): 87.28
    Polar Surface Area: 69 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 185.6±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 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):  5412
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8131
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4599
   Biowin6 (MITI Non-Linear Model):   0.3387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4931
 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):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 7.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  4.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.000348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8572 E-12 cm3/molecule-sec
      Half-Life =     3.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.3
      Log Koc:  2.014 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.288E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.227  days   
  Kb Half-Life at pH 7:      62.270  days   

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

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.267E+004  hours   (3445 days)
    Half-Life from Model Lake :  9.02E+005  hours   (3.758E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.234           89.8         1000       
   Water     35.8            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 587 hr

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