ChemSpider 2D Image | alpha-Toluenesulfonyl chloride | C7H7ClO2S

α-Toluenesulfonyl chloride

  • Molecular FormulaC7H7ClO2S
  • Average mass190.647 Da
  • Monoisotopic mass189.985519 Da
  • ChemSpider ID67312

More details:

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

1939-99-7 [RN]
217-717-1 [EINECS]
Benzenemethanesulfonyl chloride [ACD/Index Name]
Chlorure de phénylméthanesulfonyle [French] [ACD/IUPAC Name]
Methanesulfonyl chloride, phenyl-
Phenylmethanesulfonyl chloride [ACD/IUPAC Name]
Phenylmethansulfonylchlorid [German] [ACD/IUPAC Name]
α-Toluenesulfonyl chloride
α-Toluenesulfonyl chloride
α-Toluenesulfonyl chloride (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007455 [DBID]
159719_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 41894 [DBID]
NSC41894 [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: 288.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 128.1±21.5 °C
Index of Refraction: 1.565
Molar Refractivity: 45.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.77
ACD/KOC (pH 5.5): 283.88
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.77
ACD/KOC (pH 7.4): 283.88
Polar Surface Area: 43 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 138.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00121  (Modified Grain method)
    Subcooled liquid VP: 0.00328 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):  138.9
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8850.2 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 :   3.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -3.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7849
   Biowin2 (Non-Linear Model)     :   0.8910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1304
   Biowin6 (MITI Non-Linear Model):   0.0757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  0.437 Pa (0.00328 mm Hg)
  Log Koa (Koawin est  ): 6.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-006 
       Octanol/air (Koa) model:  1.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.000548 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1303 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.3
      Log Koc:  2.424 

 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 = 1.595 (BCF = 39.37)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      229.8  hours   (9.574 days)
    Half-Life from Model Lake :       2622  hours   (109.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.71  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.39  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            21.2         1000       
   Water     25              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.403           3.24e+003    0          
     Persistence Time: 467 hr

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