ChemSpider 2D Image | 1,4,5,6,7,7-Hexachloro-2,2-bis(chloromethyl)-3-methylenebicyclo[2.2.1]heptane | C10H8Cl8

1,4,5,6,7,7-Hexachloro-2,2-bis(chloromethyl)-3-methylenebicyclo[2.2.1]heptane

  • Molecular FormulaC10H8Cl8
  • Average mass411.794 Da
  • Monoisotopic mass407.813416 Da
  • ChemSpider ID4447533

More details:






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

1,4,5,6,7,7-Hexachlor-2,2-bis(chlormethyl)-3-methylenbicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
1,4,5,6,7,7-Hexachloro-2,2-bis(chloromethyl)-3-methylenebicyclo[2.2.1]heptane [ACD/IUPAC Name]
1,4,5,6,7,7-Hexachloro-2,2-bis(chlorométhyl)-3-méthylènebicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylidenebicyclo[2.2.1]heptane
232-283-3 [EINECS]
Bicyclo[2.2.1]heptane, 1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylene- [ACD/Index Name]
1,2,3,4,7,7-hexachloro-6,6-bis(chloromethyl)-5-methylidenebicyclo[2.2.1]heptane
1852481-29-8 [RN]
8001-35-2 [RN]
Octachlorocamphene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00091881-01 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 438.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 220.0±24.7 °C
Index of Refraction: 1.584
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11473.22
ACD/KOC (pH 5.5): 28022.81
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11473.22
ACD/KOC (pH 7.4): 28022.81
Polar Surface Area: 0 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 246.6±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):  367.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-006  (Modified Grain method)
    Subcooled liquid VP: 4.94E-005 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):  0.004444
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064276 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 :   3.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.194E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -2.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0753
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0552  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.8350  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0977
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6343
 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):  0.00659 Pa (4.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.000883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2768 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.187 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.429E+004
      Log Koc:  4.926 

 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 = 4.498 (BCF = 3.147e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.17  hours   (1.382 days)
    Half-Life from Model Lake :        532  hours   (22.17 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.0271          6.13         1000       
   Water     0.917           4.32e+003    1000       
   Soil      41.3            8.64e+003    1000       
   Sediment  57.8            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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