ChemSpider 2D Image | 3-tert-Butylbenzenesulfonyl chloride | C10H13ClO2S

3-tert-Butylbenzenesulfonyl chloride

  • Molecular FormulaC10H13ClO2S
  • Average mass232.727 Da
  • Monoisotopic mass232.032471 Da
  • ChemSpider ID2038007

More details:

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

2905-26-2 [RN]
3-(1,1-Dimethylethyl)benzenesulfonyl chloride
3-(2-Methyl-2-propanyl)benzenesulfonyl chloride [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)benzolsulfonylchlorid [German] [ACD/IUPAC Name]
3-tert-Butyl benzenesulfonyl chloride
3-tert-butylbenzene-1-sulfonyl chloride
3-tert-Butylbenzenesulfonyl chloride
Benzenesulfonyl chloride, 3-(1,1-dimethylethyl)- [ACD/Index Name]
Chlorure de 3-(2-méthyl-2-propanyl)benzènesulfonyle [French] [ACD/IUPAC Name]
MFCD03789234 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 301.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 136.4±22.1 °C
    Index of Refraction: 1.523
    Molar Refractivity: 58.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 246.20
    ACD/KOC (pH 5.5): 1791.81
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.20
    ACD/KOC (pH 7.4): 1791.81
    Polar Surface Area: 43 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 192.8±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.00071 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):  2.118
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  623.58 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 :   2.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.981E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -3.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4528
   Biowin2 (Non-Linear Model)     :   0.1172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1215
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  0.0947 Pa (0.00071 mm Hg)
  Log Koa (Koawin est  ): 7.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  1.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4203 E-12 cm3/molecule-sec
      Half-Life =     7.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    90.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1061
      Log Koc:  3.026 

 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 = 3.035 (BCF = 1084)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.08  hours   (1.712 days)
    Half-Life from Model Lake :        576  hours   (24 days)

 Removal In Wastewater Treatment:
    Total removal:              72.53  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.60  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       1.91            181          1000       
   Water     12.1            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  20              8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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