ChemSpider 2D Image | (1R,2S,3S,6R,7R,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.1~3,6~.0~2,7~]dodeca-4,9-diene | C12H8Cl6

(1R,2S,3S,6R,7R,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

  • Molecular FormulaC12H8Cl6
  • Average mass364.910 Da
  • Monoisotopic mass361.875702 Da
  • ChemSpider ID193215

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,3S,6R,7R,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene [ACD/IUPAC Name]
(1R,2S,3S,6R,7R,8S)-1,8,9,10,11,11-Hexachlorotétracyclo[6.2.1.13,6.02,7]dodéca-4,9-diène [French] [ACD/IUPAC Name]
(1R,2S,3S,6R,7R,8S)-1,8,9,10,11,11-Hexachlortetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien [German] [ACD/IUPAC Name]
(1α,4α,4aβ,5α,8α,8aβ)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1R,4S,4aR,5R,8S,8aS)- [ACD/Index Name]
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1α,4α,4aβ,5α,8α,8aβ)-
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1α,4α,4aβ,5α,8α,8aβ)-
(1R,2S,3S,6R,7R,8S)-1,8,9,10,11,11-HEXACHLOROTETRACYCLO[6.2.1.1,?.0ì,?]DODECA-4,9-DIENE
1,2,3, 4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4,5,8-endo, endo-dimethanonaphthalene
1,2,3,4,10,10-Hexachloro-1,4, 4a,5,8,8a-hexahydro-endo-1,4-endo-5,8-dimethanonaphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 19,244 [DBID]
NSC8936 [DBID]
SD 3418 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 384.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 186.1±25.3 °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: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18100.57
ACD/KOC (pH 5.5): 38836.75
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18100.57
ACD/KOC (pH 7.4): 38836.75
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
    Log Kow (Exper. database match) =  6.50
       Exper. Ref:  DeBruijn,J et al. (1989)

 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):  1.87E-006  (Modified Grain method)
    MP  (exp database):  240 deg C
    BP  (exp database):  145 @ 2 mm Hg deg C
    VP  (exp database):  1.20E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0161 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):  0.01415
       log Kow used: 6.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.017 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023963 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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
   Exper Database: 4.40E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.346E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (exp database)
  Log Kaw used:  -2.745  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.245
      Log Koa (experimental database):  8.080

 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):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Exp database): 8.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  2.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.00236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4743 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.960 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): 8.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 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 = 4.305 (BCF = 2.018e+004)
       log Kow used: 6.50 (expkow database)

 Volatilization from Water:
    Henry LC:  4.4E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      27.37  hours   (1.14 days)
    Half-Life from Model Lake :      458.7  hours   (19.11 days)

 Removal In Wastewater Treatment:
    Total removal:              93.44  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00515         1.02         1000       
   Water     1.03            4.32e+003    1000       
   Soil      42.9            8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 9.69e+003 hr

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