ChemSpider 2D Image | Bicyclo(2.2.1)hepta-2,5-diene, hexachloro- | C7H2Cl6

Bicyclo(2.2.1)hepta-2,5-diene, hexachloro-

  • Molecular FormulaC7H2Cl6
  • Average mass298.809 Da
  • Monoisotopic mass295.828766 Da
  • ChemSpider ID2300828

More details:

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

1,2,3,4,5,6-Hexachlorbicyclo[2.2.1]hepta-2,5-dien [German] [ACD/IUPAC Name]
1,2,3,4,5,6-Hexachlorobicyclo[2.2.1]hepta-2,5-diene [ACD/IUPAC Name]
1,2,3,4,5,6-Hexachlorobicyclo[2.2.1]hepta-2,5-diène [French] [ACD/IUPAC Name]
Bicyclo(2.2.1)hepta-2,5-diene, hexachloro-
Bicyclo[2.2.1]hepta-2,5-diene, 1,2,3,4,5,6-hexachloro- [ACD/Index Name]
28680-44-6 [RN]
bicyclo[2.2.1]hepta-2,5-diene, hexachloro-
Hexachlorobicycloheptadiene
Hex-bch

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

Density: 1.8±0.1 g/cm3
Boiling Point: 306.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 142.0±23.9 °C
Index of Refraction: 1.632
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27574.79
ACD/KOC (pH 5.5): 52493.23
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27574.79
ACD/KOC (pH 7.4): 52493.23
Polar Surface Area: 0 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 163.4±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00279  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  0.6227
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72358 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 :   2.01E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.762E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -1.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4309
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0755  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5061  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0153
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 6.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7561 E-12 cm3/molecule-sec
      Half-Life =     1.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.007157 E-17 cm3/molecule-sec
      Half-Life =   160.119 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5341
      Log Koc:  3.728 

 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 = 3.179 (BCF = 1509)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00201 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.267  hours
    Half-Life from Model Lake :      169.7  hours   (7.07 days)

 Removal In Wastewater Treatment:
    Total removal:              83.09  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    72.33  percent
    Total to Air:               10.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.41            32.8         1000       
   Water     2.21            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 4.42e+003 hr

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