ChemSpider 2D Image | (1S,3R,4S,5S,7R,8R,9S,10R,11R,13R)-3,4,5,6,6,7-Hexachloro-12-oxahexacyclo[,10~.0~3,7~.0~5,9~.0~11,13~]tridecane | C12H8Cl6O


  • Molecular FormulaC12H8Cl6O
  • Average mass380.909 Da
  • Monoisotopic mass377.870636 Da
  • ChemSpider ID21117732
  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1S,3R,4S,5S,7R,8R,9S,10R,11R,13R)-3,4,5,6,6,7-Hexachlor-12-oxahexacyclo[,10.03,7.05,9.011,13]tridecan [German] [ACD/IUPAC Name]
(1S,3R,4S,5S,7R,8R,9S,10R,11R,13R)-3,4,5,6,6,7-Hexachloro-12-oxahexacyclo[,10.03,7.05,9.011,13]tridecane [ACD/IUPAC Name]
(1S,3R,4S,5S,7R,8R,9S,10R,11R,13R)-3,4,5,6,6,7-Hexachloro-12-oxahexacyclo[,10.03,7.05,9.011,13]tridécane [French] [ACD/IUPAC Name]
2,4,6-Metheno-2H-cyclopenta[4,5]pentaleno[1,2-b]oxirene, 2a,3,3,4,5,5a-hexachlorodecahydro-, (1aR,1bS,2R,2aR,4S,5S,5aR,6R,6aR,7S)- [ACD/Index Name]
1,1,2,3,3a,7a-hexachloro-5,6-epoxydecahydro-2,4,7-metheno-1H-cyclopenta(a)pentalene, stereoisomer
2,4,6-metheno-2H-cyclopenta(4,5)pentaleno(1,2-b)oxirene, 2a,3,3,4,5,5a-hexachlorodecahydro-
2a,3,3,4 ,5,5a-hexachlorodecahydro-2,4,6-metheno-2H-cyclopenta(4,5)pentaleno(1,2-b)oxirene,(1aA,1bB,2A,2aB,4B,5B,5aB,5bB,6A,6aA)-
bl 6623.

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

Density: 1.9±0.1 g/cm3
Boiling Point: 443.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 171.6±28.8 °C
Index of Refraction: 1.703
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 443.51
ACD/KOC (pH 5.5): 2730.59
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 443.51
ACD/KOC (pH 7.4): 2730.59
Polar Surface Area: 13 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 195.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000304 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):  0.3099
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.817E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -6.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1852
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0710  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0431
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5304
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 11.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  0.0484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0962 E-12 cm3/molecule-sec
      Half-Life =     1.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.032E+004
      Log Koc:  4.014 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.029E-004  L/mol-sec
  Ka Half-Life at pH 7:     243.238  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.008 (BCF = 1019)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+005  hours   (5813 days)
    Half-Life from Model Lake : 1.522E+006  hours   (6.343E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0116          42.1         1000       
   Water     3.27            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  10.6            3.89e+004    0          
     Persistence Time: 8.76e+003 hr


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