ChemSpider 2D Image | Chloromethyl sulfone | C2H4Cl2O2S

Chloromethyl sulfone

  • Molecular FormulaC2H4Cl2O2S
  • Average mass163.023 Da
  • Monoisotopic mass161.930908 Da
  • ChemSpider ID2283959

More details:

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

Bis(chloromethyl) sulfone
Chlor[(chlormethyl)sulfonyl]methan [German] [ACD/IUPAC Name]
Chloro[(chloromethyl)sulfonyl]methane [ACD/IUPAC Name]
Chloro[(chlorométhyl)sulfonyl]méthane [French] [ACD/IUPAC Name]
Chloromethyl sulfone
Methane, 1,1'-sulfonylbis[1-chloro- [ACD/Index Name]
37557-97-4 [RN]
chloro(chloromethanesulfonyl)methane
MFCD19232183

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

Density: 1.5±0.1 g/cm3
Boiling Point: 336.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 157.3±23.7 °C
Index of Refraction: 1.477
Molar Refractivity: 29.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.63
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.63
Polar Surface Area: 43 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 105.4±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0181  (Modified Grain method)
    Subcooled liquid VP: 0.0253 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):  1.172e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8794e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.313E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -4.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4472
   Biowin2 (Non-Linear Model)     :   0.0469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8587
 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):  3.37 Pa (0.0253 mm Hg)
  Log Koa (Koawin est  ): 5.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-007 
       Octanol/air (Koa) model:  5.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.21E-005 
       Mackay model           :  7.11E-005 
       Octanol/air (Koa) model:  4.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5368 E-12 cm3/molecule-sec
      Half-Life =     1.932 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.44
      Log Koc:  1.289 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      967.1  hours   (40.3 days)
    Half-Life from Model Lake : 1.066E+004  hours   (444.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04            46.4         1000       
   Water     48.6            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 641 hr

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