ChemSpider 2D Image | MFCD09865650 | C14H12Cl2O2S

MFCD09865650

  • Molecular FormulaC14H12Cl2O2S
  • Average mass315.215 Da
  • Monoisotopic mass313.993500 Da
  • ChemSpider ID236743

More details:

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

([[DICHLORO(PHENYL)METHYL]SULFONYL]METHYL)BENZENE
[(Benzylsulfonyl)(dichlor)methyl]benzol [German] [ACD/IUPAC Name]
[(Benzylsulfonyl)(dichloro)methyl]benzene [ACD/IUPAC Name]
[(Benzylsulfonyl)(dichloro)méthyl]benzène [French] [ACD/IUPAC Name]
Benzene, [[(dichlorophenylmethyl)sulfonyl]methyl]- [ACD/Index Name]
MFCD09865650
(benzylsulfonyl-dichloromethyl)benzene
(benzylsulfonyl-dichloro-methyl)benzene
[DICHLORO(PHENYL)METHANESULFONYLMETHYL]BENZENE
10038-08-1 [RN]
More...

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

NSC109919 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 475.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 241.3±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 460.48
ACD/KOC (pH 5.5): 2804.97
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 460.48
ACD/KOC (pH 7.4): 2804.97
Polar Surface Area: 43 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 227.6±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-007  (Modified Grain method)
    Subcooled liquid VP: 7.72E-006 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):  0.6657
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.548E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -6.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4469
   Biowin2 (Non-Linear Model)     :   0.0356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9881  (months      )
   Biowin4 (Primary Survey Model) :   3.0481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1294
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0527
 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):  0.00103 Pa (7.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.0923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0952 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4260 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.393E+004
      Log Koc:  4.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.066 (BCF = 1163)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+005  hours   (8577 days)
    Half-Life from Model Lake : 2.246E+006  hours   (9.357E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.021           15.6         1000       
   Water     6.79            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement