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Search term: MF = 'C_{8}H_{7}ClO_{2}S'
ChemSpider 2D Image | β-Styrenesulfonyl chloride | C8H7ClO2S

β-Styrenesulfonyl chloride

  • Molecular FormulaC8H7ClO2S
  • Average mass202.658 Da
  • Monoisotopic mass201.985519 Da
  • ChemSpider ID96731

More details:

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

2-Phenylethenesulfonyl chloride [ACD/IUPAC Name]
2-Phenylethensulfonylchlorid [German] [ACD/IUPAC Name]
Chlorure de 2-phényléthènesulfonyle [French] [ACD/IUPAC Name]
Ethenesulfonyl chloride, 2-phenyl- [ACD/Index Name]
β-Styrenesulfonyl chloride
2-phenylethene-1-sulfonyl chloride
2-phenylethylenesulfonyl chloride
MFCD00007456 [MDL number]
β-styrene sulfonyl chloride
β-STYRENESULFONYLCHLORIDE

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 322.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 148.7±23.2 °C
    Index of Refraction: 1.593
    Molar Refractivity: 49.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 68.00
    ACD/KOC (pH 5.5): 713.39
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 68.00
    ACD/KOC (pH 7.4): 713.39
    Polar Surface Area: 43 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 146.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000349  (Modified Grain method)
    Subcooled liquid VP: 0.00118 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):  70.16
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6043.7 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 :   5.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -3.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.8733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1627
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  0.157 Pa (0.00118 mm Hg)
  Log Koa (Koawin est  ): 6.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  1.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000688 
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.000158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2332 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.8332 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.204 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  489.3
      Log Koc:  2.690 

 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 = 1.808 (BCF = 64.23)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      152.7  hours   (6.363 days)
    Half-Life from Model Lake :       1785  hours   (74.39 days)

 Removal In Wastewater Treatment:
    Total removal:               8.89  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.46  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.381           3.77         1000       
   Water     24.7            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.679           3.24e+003    0          
     Persistence Time: 459 hr

    Click to predict properties on the Chemicalize site


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