ChemSpider 2D Image | 3,4,4,5,7-Pentachloro-6,6-dimethyl-2-(trichloromethyl)bicyclo[3.1.1]hept-2-ene | C10H8Cl8

3,4,4,5,7-Pentachloro-6,6-dimethyl-2-(trichloromethyl)bicyclo[3.1.1]hept-2-ene

  • Molecular FormulaC10H8Cl8
  • Average mass411.794 Da
  • Monoisotopic mass407.813416 Da
  • ChemSpider ID2298838

More details:

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

3,4,4,5,7-Pentachlor-6,6-dimethyl-2-(trichlormethyl)bicyclo[3.1.1]hept-2-en [German] [ACD/IUPAC Name]
3,4,4,5,7-Pentachloro-6,6-dimethyl-2-(trichloromethyl)bicyclo[3.1.1]hept-2-ene [ACD/IUPAC Name]
3,4,4,5,7-Pentachloro-6,6-diméthyl-2-(trichlorométhyl)bicyclo[3.1.1]hept-2-ène [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]hept-2-ene, 3,4,4,5,7-pentachloro-6,6-dimethyl-2-(trichloromethyl)- [ACD/Index Name]
25267-15-6 [RN]
2-Pinene, octachloro- (8CI)
Polychloropinene
Strobane [Wiki]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 354.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 157.8±25.3 °C
Index of Refraction: 1.589
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 7.08
ACD/BCF (pH 5.5): 141951.39
ACD/KOC (pH 5.5): 169620.69
ACD/LogD (pH 7.4): 7.08
ACD/BCF (pH 7.4): 141951.39
ACD/KOC (pH 7.4): 169620.69
Polar Surface Area: 0 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 244.4±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000295 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):  0.000812
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038022 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 :   9.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -2.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.044
      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)    :  -0.2081
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6983
 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):  0.0393 Pa (0.000295 mm Hg)
  Log Koa (Koawin est  ): 10.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  0.00272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00275 
       Mackay model           :  0.00606 
       Octanol/air (Koa) model:  0.179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1715 E-12 cm3/molecule-sec
      Half-Life =     0.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.968E+004
      Log Koc:  4.776 

 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 = 3.967 (BCF = 9278)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.96  hours
    Half-Life from Model Lake :      333.3  hours   (13.89 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.06            16.4         1000       
   Water     0.775           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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