ChemSpider 2D Image | hexachlorocyclohexane | C6H6Cl6


  • Molecular FormulaC6H6Cl6
  • Average mass290.830 Da
  • Monoisotopic mass287.860077 Da
  • ChemSpider ID16736912
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,3S,4R,5S,6S)-1,2,3,4,5,6-Hexachlorcyclohexan [German] [ACD/IUPAC Name]
(1R,2R,3S,4R,5S,6S)-1,2,3,4,5,6-Hexachlorocyclohexane [ACD/IUPAC Name]
(1R,2R,3S,4R,5S,6S)-1,2,3,4,5,6-Hexachlorocyclohexane [French] [ACD/IUPAC Name]
6108-12-9 [RN]
Cyclohexane, 1,2,3,4,5,6-hexachloro-, (1α,2α,3α,4α,5β,6β)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 288.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 157.5±23.9 °C
Index of Refraction: 1.533
Molar Refractivity: 56.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 472.80
ACD/KOC (pH 5.5): 2858.51
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 472.80
ACD/KOC (pH 7.4): 2858.51
Polar Surface Area: 0 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 182.6±5.0 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) =  4.26
    Log Kow (Exper. database match) =  3.72
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  3.80
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  3.78
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  4.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000506  (Modified Grain method)
    MP  (exp database):  112.5 deg C
    BP  (exp database):  60 @ 0.34 mm Hg deg C
    VP  (exp database):  3.52E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000258 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.044
       log Kow used: 4.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.3 mg/L (25 deg C)
        Exper. Ref:  RICHARDSON,LT & MILLER,DM (1960)
     Water Sol (Exper. database match) =  2 mg/L (25 deg C)
        Exper. Ref:  WEIL,L ET AL. (1974)
     Water Sol (Exper. database match) =  0.24 mg/L (25 deg C)
        Exper. Ref:  WEIL,L ET AL. (1974)
     Water Sol (Exper. database match) =  10 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)
     Water Sol (Exper. database match) =  8 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5846 mg/L
    Wat Sol (Exper. database match) =  7.30
       Exper. Ref:  RICHARDSON,LT & MILLER,DM (1960)
    Wat Sol (Exper. database match) =  2.00
       Exper. Ref:  WEIL,L ET AL. (1974)
    Wat Sol (Exper. database match) =  0.24
       Exper. Ref:  WEIL,L ET AL. (1974)
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  SHIU,WY ET AL (1990)
    Wat Sol (Exper. database match) =  8.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-004  atm-m3/mole
   Group Method:   4.25E-011  atm-m3/mole
   Exper Database: 5.14E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.788E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (exp database)
  Log Kaw used:  -4.756  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.896
      Log Koa (experimental database):  8.840

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0593
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0719
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9848
 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):  0.0344 Pa (0.000258 mm Hg)
  Log Koa (Exp database): 8.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-005 
       Octanol/air (Koa) model:  0.00017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00314 
       Mackay model           :  0.00693 
       Octanol/air (Koa) model:  0.0134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5732 E-12 cm3/molecule-sec
      Half-Life =    18.659 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.174E-012  L/mol-sec
  Kb Half-Life at pH 8: 3.558E+009  years  
  Kb Half-Life at pH 7: 3.558E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.488 (BCF = 307.5)
       log Kow used: 4.14 (expkow database)

 Volatilization from Water:
    Henry LC:  5.14E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        196  hours   (8.166 days)
    Half-Life from Model Lake :       2281  hours   (95.05 days)

 Removal In Wastewater Treatment:
    Total removal:              36.98  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.43  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.649           1.83e+003    1000       
   Water     6.14            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  3.8             3.89e+004    0          
     Persistence Time: 4.72e+003 hr


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