ChemSpider 2D Image | 2,2',4',5,5',6-Hexachloro-3-methylsulfonylbiphenyl | C13H6Cl6O2S

2,2',4',5,5',6-Hexachloro-3-methylsulfonylbiphenyl

  • Molecular FormulaC13H6Cl6O2S
  • Average mass438.969 Da
  • Monoisotopic mass435.821960 Da
  • ChemSpider ID135697

More details:

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

1,1'-Biphenyl, 2,2',3,4',5',6-hexachloro-5-(methylsulfonyl)- [ACD/Index Name]
149949-88-2 [RN]
2,2',3,4',5',6-Hexachlor-5-(methylsulfonyl)biphenyl [German] [ACD/IUPAC Name]
2,2',3,4',5',6-Hexachloro-5-(methylsulfonyl)biphenyl [ACD/IUPAC Name]
2,2',3,4',5',6-Hexachloro-5-(méthylsulfonyl)biphényle [French] [ACD/IUPAC Name]
2,2',4',5,5',6-Hexachloro[1,1'-biphenyl]-3-yl methyl sulfone
2,2',4',5,5',6-Hexachloro-3-methylsulfonylbiphenyl
2,2',4',5,5',6-hexachlorobiphenyl-3-yl methyl sulfone
3-Methylsulfonyl-2,2',4',5,5',6-hexachlorobiphenyl
1,1'-Biphenyl, 2,2',4',5,5',6-hexachloro-3-methylsulfonyl
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 528.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 273.7±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21375.44
ACD/KOC (pH 5.5): 43746.09
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21375.44
ACD/KOC (pH 7.4): 43746.09
Polar Surface Area: 43 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 268.2±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-010  (Modified Grain method)
    Subcooled liquid VP: 4.71E-008 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):  0.008979
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.454E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -6.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5560
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9895  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2224  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5317
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9434
 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):  6.28E-006 Pa (4.71E-008 mm Hg)
  Log Koa (Koawin est  ): 12.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.478 
       Octanol/air (Koa) model:  0.585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1563 E-12 cm3/molecule-sec
      Half-Life =     9.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   111.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.226E+004
      Log Koc:  4.965 

 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 = 4.069 (BCF = 1.173e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.715E+004  hours   (3215 days)
    Half-Life from Model Lake : 8.418E+005  hours   (3.508E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0562          222          1000       
   Water     1.07            4.32e+003    1000       
   Soil      55.4            8.64e+003    1000       
   Sediment  43.5            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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