ChemSpider 2D Image | 3,4-Dichlorobenzylsulfonyl chloride | C7H5Cl3O2S

3,4-Dichlorobenzylsulfonyl chloride

  • Molecular FormulaC7H5Cl3O2S
  • Average mass259.537 Da
  • Monoisotopic mass257.907593 Da
  • ChemSpider ID2073514

More details:

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

(3,4-Dichlorophenyl)methanesulfonyl chloride [ACD/IUPAC Name]
(3,4-Dichlorophenyl)-methanesulfonyl chloride
(3,4-Dichlorphenyl)methansulfonylchlorid [German] [ACD/IUPAC Name]
3,4-Dichlorobenzenemethanesulfonyl chloride
3,4-Dichlorobenzylsulfonyl chloride
3,4-dichlorophenylmethanesulfonyl chloride
3,4-Dichloro-α-toluenesulfonyl chloride
85952-30-3 [RN]
Benzenemethanesulfonyl chloride, 3,4-dichloro- [ACD/Index Name]
Chlorure de (3,4-dichlorophényl)méthanesulfonyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01631929 [DBID]
678627_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD04113994 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 353.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 167.3±25.1 °C
Index of Refraction: 1.590
Molar Refractivity: 54.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 119.03
ACD/KOC (pH 5.5): 1065.04
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 119.03
ACD/KOC (pH 7.4): 1065.04
Polar Surface Area: 43 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 162.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000303 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):  4.726
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.89 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 :   1.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.360E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -4.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2591
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.1426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0787
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2621
 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):  0.0404 Pa (0.000303 mm Hg)
  Log Koa (Koawin est  ): 8.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-005 
       Octanol/air (Koa) model:  5.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00268 
       Mackay model           :  0.00591 
       Octanol/air (Koa) model:  0.00459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2803 E-12 cm3/molecule-sec
      Half-Life =     1.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  710.4
      Log Koc:  2.852 

 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 = 2.588 (BCF = 387)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      487.8  hours   (20.33 days)
    Half-Life from Model Lake :       5457  hours   (227.4 days)

 Removal In Wastewater Treatment:
    Total removal:              43.70  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.21  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.551           31           1000       
   Water     12.4            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  7.12            1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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