ChemSpider 2D Image | 4-Chlorobenzylsulfonyl chloride | C7H6Cl2O2S

4-Chlorobenzylsulfonyl chloride

  • Molecular FormulaC7H6Cl2O2S
  • Average mass225.092 Da
  • Monoisotopic mass223.946548 Da
  • ChemSpider ID197740

More details:






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

(4-Chlorophenyl)methanesulfonyl chloride [ACD/IUPAC Name]
(4-Chlorophenyl)methanesulphonyl chloride
(4-Chlorphenyl)methansulfonylchlorid [German] [ACD/IUPAC Name]
[(4-Chlorophenyl)methyl]sulfonyl chloride
[(4-Chlorophenyl)methyl]sulphonyl chloride
4-Chlorobenzenemethanesulfonyl chloride
4-Chlorobenzylsulfonyl chloride
6966-45-6 [RN]
Benzenemethanesulfonyl chloride, 4-chloro- [ACD/Index Name]
Chlorure de (4-chlorophényl)méthanesulfonyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01631927 [DBID]
664774_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC18788 [DBID]
UN3261 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 321.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 148.0±23.2 °C
Index of Refraction: 1.579
Molar Refractivity: 49.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.71
ACD/KOC (pH 5.5): 586.38
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.71
ACD/KOC (pH 7.4): 586.38
Polar Surface Area: 43 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 150.1±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000201  (Modified Grain method)
    Subcooled liquid VP: 0.000945 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):  25.93
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2124.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -3.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4580
   Biowin2 (Non-Linear Model)     :   0.0995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0258
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0448
 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):  0.126 Pa (0.000945 mm Hg)
  Log Koa (Koawin est  ): 7.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  9.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000859 
       Mackay model           :  0.0019 
       Octanol/air (Koa) model:  0.000781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9563 E-12 cm3/molecule-sec
      Half-Life =     1.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429.7
      Log Koc:  2.633 

 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 = 2.091 (BCF = 123.4)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      336.8  hours   (14.03 days)
    Half-Life from Model Lake :       3800  hours   (158.3 days)

 Removal In Wastewater Treatment:
    Total removal:              16.46  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.12  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.871           28.7         1000       
   Water     17.5            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  1.72            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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