ChemSpider 2D Image | 1,2,3,10,11,12-Hexachloropentacyclo[6.4.0.0~2,10~.0~3,7~.0~4,9~]dodec-5-ene | C12H8Cl6

1,2,3,10,11,12-Hexachloropentacyclo[6.4.0.02,10.03,7.04,9]dodec-5-ene

  • Molecular FormulaC12H8Cl6
  • Average mass364.910 Da
  • Monoisotopic mass361.875702 Da
  • ChemSpider ID82682

More details:






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

1,2,3,10,11,12-Hexachloropentacyclo[6.4.0.02,10.03,7.04,9]dodec-5-ene [ACD/IUPAC Name]
1,2,3,10,11,12-Hexachloropentacyclo[6.4.0.02,10.03,7.04,9]dodéc-5-ène [French] [ACD/IUPAC Name]
1,2,3,10,11,12-Hexachlorpentacyclo[6.4.0.02,10.03,7.04,9]dodec-5-en [German] [ACD/IUPAC Name]
3,4,7-Metheno-1H-cyclopenta[a]pentalene, 1,2,3,3a,3b,7a-hexachloro-2,3,3a,3b,4,6a,7,7a-octahydro- [ACD/Index Name]
1,2,3,3a,3b,7a-hexachloro-2,3,3a,3b,4,6a,7,7a-octahydro-1h-3,4,7-(methanetriyl)cyclopenta[a]pentalene
13350-71-5 [RN]
13366-64-8 [RN]
23421-66-1 [RN]
Aldrin isomer
Photoaldrin

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

SD 18303 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 424.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 217.0±26.1 °C
Index of Refraction: 1.685
Molar Refractivity: 76.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 788.50
ACD/KOC (pH 5.5): 4122.21
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 788.50
ACD/KOC (pH 7.4): 4122.21
Polar Surface Area: 0 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 200.5±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00037 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):  0.1202
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -2.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8302
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5052  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1038  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0094
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4991
 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):  0.0493 Pa (0.00037 mm Hg)
  Log Koa (Koawin est  ): 8.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-005 
       Octanol/air (Koa) model:  3.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00219 
       Mackay model           :  0.00484 
       Octanol/air (Koa) model:  0.00265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3951 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.125 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 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): 0.00352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07E+005
      Log Koc:  5.030 

 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 = 3.467 (BCF = 2933)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         26  hours   (1.083 days)
    Half-Life from Model Lake :      443.8  hours   (18.49 days)

 Removal In Wastewater Treatment:
    Total removal:              87.09  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.16  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00919         1.04         1000       
   Water     2.73            4.32e+003    1000       
   Soil      65.7            8.64e+003    1000       
   Sediment  31.6            3.89e+004    0          
     Persistence Time: 6.31e+003 hr




                    

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