ChemSpider 2D Image | 1,8,9,10,12,12-Hexachlorotetracyclo[,6~.0~2,7~]dodeca-4,9-diene | C12H8Cl6


  • Molecular FormulaC12H8Cl6
  • Average mass364.910 Da
  • Monoisotopic mass361.875702 Da
  • ChemSpider ID157899

More details:

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

1,4:5,8-Dimethanonaphthalene, 1,2,3,4,9,9-hexachloro-1,4,4a,5,8,8a-hexahydro- [ACD/Index Name]
1,8,9,10,12,12-Hexachlorotetracyclo[,6.02,7]dodeca-4,9-diene [ACD/IUPAC Name]
1,8,9,10,12,12-Hexachlorotétracyclo[,6.02,7]dodéca-4,9-diène [French] [ACD/IUPAC Name]
1,8,9,10,12,12-Hexachlortetracyclo[,6.02,7]dodeca-4,9-dien [German] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 415.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 208.5±26.1 °C
Index of Refraction: 1.659
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4172.69
ACD/KOC (pH 5.5): 13585.88
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4172.69
ACD/KOC (pH 7.4): 13585.88
Polar Surface Area: 0 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 210.7±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000394 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):  0.008672
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023963 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -1.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6463
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7173  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2573  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0822
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3638
 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):  0.0525 Pa (0.000394 mm Hg)
  Log Koa (Koawin est  ): 8.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-005 
       Octanol/air (Koa) model:  8.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00206 
       Mackay model           :  0.00455 
       Octanol/air (Koa) model:  0.00694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3624 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.026 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.003578 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.016E+005
      Log Koc:  5.007 

 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 = 4.497 (BCF = 3.137e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.000387 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.839  hours
    Half-Life from Model Lake :        213  hours   (8.874 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00545         1.03         1000       
   Water     0.892           4.32e+003    1000       
   Soil      42.9            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 9.68e+003 hr


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