ChemSpider 2D Image | 4-Butylbenzenesulfonyl chloride | C10H13ClO2S

4-Butylbenzenesulfonyl chloride

  • Molecular FormulaC10H13ClO2S
  • Average mass232.727 Da
  • Monoisotopic mass232.032471 Da
  • ChemSpider ID2018994

More details:






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

4-butylbenzene-1-sulfonyl chloride
4-Butylbenzenesulfonyl chloride [ACD/IUPAC Name]
4-Butylbenzolsulfonylchlorid [German] [ACD/IUPAC Name]
4-n-Butylbenzenesulfonyl chloride
54997-92-1 [RN]
Benzenesulfonyl chloride, 4-butyl- [ACD/Index Name]
Chlorure de 4-butylbenzènesulfonyle [French] [ACD/IUPAC Name]
(4-butylphenyl)chlorosulfone
[54997-92-1] [RN]
3-n-Butylbenzenesulfonyl chloride
More...

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

MFCD00173908 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      13-15 °C Alfa Aesar
      14 °C Jean-Claude Bradley Open Melting Point Dataset 5430
      13-15 °C Alfa Aesar A16577
      13-15 °C Oakwood
      13-15 °C Oakwood 033409
    • Experimental Boiling Point:

      126-128 deg C / 0.6 mm (387.7511-390.9462 °C / 760 mmHg) Alfa Aesar
      126-128 °C / 0.6 mm (387.7511-390.9462 °C / 760 mmHg) Alfa Aesar A16577
      126-128 °C / 0.6 mm (387.7511-390.9462 °C / 760 mmHg) Oakwood
      126-128 °C / 0.6 mm (387.7511-390.9462 °C / 760 mmHg) Oakwood 033409
  • Miscellaneous

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

Density: 1.2±0.1 g/cm3
Boiling Point: 310.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 141.4±22.1 °C
Index of Refraction: 1.526
Molar Refractivity: 58.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.83
ACD/KOC (pH 5.5): 2223.36
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.83
ACD/KOC (pH 7.4): 2223.36
Polar Surface Area: 43 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 191.9±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000352 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):  1.703
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.36 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]:  1.102E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -3.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7999
   Biowin2 (Non-Linear Model)     :   0.8933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9084  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0962
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0127
 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):  0.0469 Pa (0.000352 mm Hg)
  Log Koa (Koawin est  ): 7.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-005 
       Octanol/air (Koa) model:  2.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  0.00193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9138 E-12 cm3/molecule-sec
      Half-Life =     2.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1582
      Log Koc:  3.199 

 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 = 3.121 (BCF = 1320)
       log Kow used: 4.96 (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:              76.50  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.59  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.59            52.2         1000       
   Water     17.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  18.6            3.24e+003    0          
     Persistence Time: 571 hr




                    

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