ChemSpider 2D Image | Bis(4-chlorophenyl) sulfone | C12H8Cl2O2S

Bis(4-chlorophenyl) sulfone

  • Molecular FormulaC12H8Cl2O2S
  • Average mass287.162 Da
  • Monoisotopic mass285.962219 Da
  • ChemSpider ID6373

More details:






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

bis(p-Chlorophenyl) sulphone
1,1'-Sulfonylbis(4-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-Sulfonylbis(4-chlorobenzene) [ACD/IUPAC Name]
1,1'-Sulfonylbis(4-chlorobenzène) [French] [ACD/IUPAC Name]
4,4'-Dichlorodiphenyl sulfone
4,4'-Dichlorodiphenylsulfone
Benzene, 1,1'-sulfonylbis[4-chloro- [ACD/Index Name]
Bis(4-chlorophenyl) sulfone
[80-07-9]
1-chloro-4-(4-chlorophenyl)sulfonylbenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

151378_ALDRICH [DBID]
35805_FLUKA [DBID]
AI3-01386 [DBID]
AI3-02901 [DBID]
AIDS167507 [DBID]
AIDS-167507 [DBID]
BRN 2052955 [DBID]
HSDB 5233 [DBID]
NCGC00090750-01 [DBID]
NCGC00090750-02 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 419.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 211.2±24.6 °C
Index of Refraction: 1.610
Molar Refractivity: 69.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.40
ACD/KOC (pH 5.5): 2555.99
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 404.40
ACD/KOC (pH 7.4): 2555.99
Polar Surface Area: 43 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 201.7±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-007  (Modified Grain method)
    MP  (exp database):  147.9 deg C
    Subcooled liquid VP: 1.43E-005 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):  6.861
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51209 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.455E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2460
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1514  (months      )
   Biowin4 (Primary Survey Model) :   3.1028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0641
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 9.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.000348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.0271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5865 E-12 cm3/molecule-sec
      Half-Life =    18.237 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7615
      Log Koc:  3.882 

 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 = 2.300 (BCF = 199.5)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7244  hours   (301.8 days)
    Half-Life from Model Lake : 7.916E+004  hours   (3298 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            438          1000       
   Water     9.95            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  2.33            1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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