ChemSpider 2D Image | (1R,2S,4R,6S,8R,9S)-1,9,10,11,12,12-Hexachloro-5-oxatetracyclo[7.2.1.0~2,8~.0~4,6~]dodec-10-ene | C11H8Cl6O

(1R,2S,4R,6S,8R,9S)-1,9,10,11,12,12-Hexachloro-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene

  • Molecular FormulaC11H8Cl6O
  • Average mass368.899 Da
  • Monoisotopic mass365.870636 Da
  • ChemSpider ID4956587
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,2S,4R,6S,8R,9S)-1,9,10,11,12,12-Hexachlor-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en [German] [ACD/IUPAC Name]
(1R,2S,4R,6S,8R,9S)-1,9,10,11,12,12-Hexachloro-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene [ACD/IUPAC Name]
(1R,2S,4R,6S,8R,9S)-1,9,10,11,12,12-Hexachloro-5-oxatétracyclo[7.2.1.02,8.04,6]dodéc-10-ène [French] [ACD/IUPAC Name]
3,6-Methanonaphth[2,3-b]oxirene, 3,4,5,6,8,8-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aR,2aS,3R,6S,6aR,7aS)- [ACD/Index Name]
3,6-Methanonaphth(2,3-b)oxirene, 3,4,5,6,8,8-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aα,2aα,3β,6β,6aα,7aα)-
3,6-METHANONAPHTH[2,3-B]OXIRENE, 3,4,5,6,8,8-HEXACHLORO-1A,2,2A,3,6,6A,7,7A-OCTAHYDRO-,(1AA,2AA,3B,6B,6AA,7AA)- (9CI)
61740-46-3 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 399.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 148.1±28.0 °C
Index of Refraction: 1.643
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4167.53
ACD/KOC (pH 5.5): 13573.83
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4167.53
ACD/KOC (pH 7.4): 13573.83
Polar Surface Area: 13 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 207.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000359 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):  0.3273
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.413E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -4.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9956
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2418  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0853
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5940
 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):  0.0479 Pa (0.000359 mm Hg)
  Log Koa (Koawin est  ): 9.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  0.000481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9858 E-12 cm3/molecule-sec
      Half-Life =     0.974 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5631
      Log Koc:  3.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.675E-001  L/mol-sec
  Ka Half-Life at pH 7:     104.516  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.053 (BCF = 1130)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1218  hours   (50.74 days)
    Half-Life from Model Lake : 1.344E+004  hours   (560.2 days)

 Removal In Wastewater Treatment:
    Total removal:              73.17  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.51  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           23.3         1000       
   Water     4.66            4.32e+003    1000       
   Soil      78.3            8.64e+003    1000       
   Sediment  16.9            3.89e+004    0          
     Persistence Time: 5.6e+003 hr




                    

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