ChemSpider 2D Image | 2-Chlorobenzyl 2-methyl-5-(methylsulfonyl)benzoate | C16H15ClO4S

2-Chlorobenzyl 2-methyl-5-(methylsulfonyl)benzoate

  • Molecular FormulaC16H15ClO4S
  • Average mass338.806 Da
  • Monoisotopic mass338.037964 Da
  • ChemSpider ID6157939

More details:

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

2-Chlorbenzyl-2-methyl-5-(methylsulfonyl)benzoat [German] [ACD/IUPAC Name]
2-Chlorobenzyl 2-methyl-5-(methylsulfonyl)benzoate [ACD/IUPAC Name]
2-Méthyl-5-(méthylsulfonyl)benzoate de 2-chlorobenzyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-5-(methylsulfonyl)-, (2-chlorophenyl)methyl ester [ACD/Index Name]

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

ZINC06004987 [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: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.9±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.18
ACD/KOC (pH 5.5): 2065.00
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.18
ACD/KOC (pH 7.4): 2065.00
Polar Surface Area: 69 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 258.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 6.87E-007 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):  11.05
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.060E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -7.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6327
   Biowin2 (Non-Linear Model)     :   0.6982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0978
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5210
 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):  9.16E-005 Pa (6.87E-007 mm Hg)
  Log Koa (Koawin est  ): 10.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7141 E-12 cm3/molecule-sec
      Half-Life =     2.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6161
      Log Koc:  3.790 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.792E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.873  days   
  Kb Half-Life at pH 7:      28.733  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.839 (BCF = 69.05)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+006  hours   (8.456E+004 days)
    Half-Life from Model Lake : 2.214E+007  hours   (9.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.01            54.5         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.544           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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