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Search term: MF = 'C_{6}H_{6}Cl_{6}'

ChemSpider 2D Image | 1,1,2,2,3,3-Hexachlorocyclohexane | C6H6Cl6

1,1,2,2,3,3-Hexachlorocyclohexane

  • Molecular FormulaC6H6Cl6
  • Average mass290.830 Da
  • Monoisotopic mass287.860077 Da
  • ChemSpider ID11297754

More details:






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

1,1,2,2,3,3-Hexachlorcyclohexan [German] [ACD/IUPAC Name]
1,1,2,2,3,3-Hexachlorocyclohexane [ACD/IUPAC Name]
1,1,2,2,3,3-Hexachlorocyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1,1,2,2,3,3-hexachloro- [ACD/Index Name]
Hexachlorcyclohexan [German]
hexachlorocyclohexane

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

Density: 1.6±0.1 g/cm3
Boiling Point: 259.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 105.2±23.3 °C
Index of Refraction: 1.543
Molar Refractivity: 56.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1850.63
ACD/KOC (pH 5.5): 7591.80
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1850.63
ACD/KOC (pH 7.4): 7591.80
Polar Surface Area: 0 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 180.1±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0245  (Modified Grain method)
    Subcooled liquid VP: 0.0447 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):  2.521
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69541 mg/L

 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -1.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6110
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3642  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6146
 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):  5.96 Pa (0.0447 mm Hg)
  Log Koa (Koawin est  ): 6.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-007 
       Octanol/air (Koa) model:  5.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-005 
       Mackay model           :  4.03E-005 
       Octanol/air (Koa) model:  4.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9875 E-12 cm3/molecule-sec
      Half-Life =     5.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2467
      Log Koc:  3.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.633E-016  L/mol-sec
  Kb Half-Life at pH 8: 3.899E+013  years  
  Kb Half-Life at pH 7: 3.899E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.673 (BCF = 470.9)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000256 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.64  hours
    Half-Life from Model Lake :      204.5  hours   (8.522 days)

 Removal In Wastewater Treatment:
    Total removal:              53.34  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    47.56  percent
    Total to Air:                5.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.8             129          1000       
   Water     3.33            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  3.78            3.89e+004    0          
     Persistence Time: 4.22e+003 hr




                    

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