ChemSpider 2D Image | 4-(Methylsulfonyl)benzenesulfonyl chloride | C7H7ClO4S2

4-(Methylsulfonyl)benzenesulfonyl chloride

  • Molecular FormulaC7H7ClO4S2
  • Average mass254.711 Da
  • Monoisotopic mass253.947433 Da
  • ChemSpider ID2016888

More details:

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

4-(Methylsulfonyl)benzenesulfonyl chloride [ACD/IUPAC Name]
4-(Methylsulfonyl)benzolsulfonylchlorid [German] [ACD/IUPAC Name]
82964-91-8 [RN]
Benzenesulfonyl chloride, 4-(methylsulfonyl)- [ACD/Index Name]
Chlorure de 4-(méthylsulfonyl)benzènesulfonyle [French] [ACD/IUPAC Name]
[82964-91-8] [RN]
2-cyclopropylpyrimidin-5-amine
4-(Chlorosulfonyl)phenyl methyl sulfone
4-(Chlorosulphonyl)phenyl methyl sulphone
4-(Methanesulfonyl)benzene-1-sulfonyl chloride
More...

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

MFCD00216486 [DBID]
557315_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45 Alfa Aesar H50264
      34 Alfa Aesar H50264
      8 Alfa Aesar H50264
      Danger Alfa Aesar H50264
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H50264
      H314 Alfa Aesar H50264
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H50264

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

Density: 1.5±0.1 g/cm3
Boiling Point: 421.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 208.8±26.5 °C
Index of Refraction: 1.555
Molar Refractivity: 53.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 92.09
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.89
ACD/KOC (pH 7.4): 92.09
Polar Surface Area: 85 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 167.9±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-006  (Modified Grain method)
    Subcooled liquid VP: 2.55E-005 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):  1141
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0517e+005 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 :   2.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.258E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6263
   Biowin2 (Non-Linear Model)     :   0.3525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0123
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.0034 Pa (2.55E-005 mm Hg)
  Log Koa (Koawin est  ): 8.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  9.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0309 
       Mackay model           :  0.0659 
       Octanol/air (Koa) model:  0.0076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1499 E-12 cm3/molecule-sec
      Half-Life =     9.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   111.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.4
      Log Koc:  2.031 

 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 = 0.464 (BCF = 2.908)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.603E+005  hours   (1.918E+004 days)
    Half-Life from Model Lake : 5.022E+006  hours   (2.092E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.024           223          1000       
   Water     32.8            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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