ChemSpider 2D Image | 1,2,3,4,7,7-HEXACHLORO-2,5-NORBORNADIENE | C7H2Cl6

1,2,3,4,7,7-HEXACHLORO-2,5-NORBORNADIENE

  • Molecular FormulaC7H2Cl6
  • Average mass298.809 Da
  • Monoisotopic mass295.828766 Da
  • ChemSpider ID17771

More details:

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

1,2,3,4,7,7-Hexachlorbicyclo[2.2.1]hepta-2,5-dien [German] [ACD/IUPAC Name]
1,2,3,4,7,7-HEXACHLORO-2,5-NORBORNADIENE
1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)hepta-2,5-diene
1,2,3,4,7,7-Hexachlorobicyclo[2.2.1]hepta-2,5-diene [ACD/IUPAC Name]
1,2,3,4,7,7-Hexachlorobicyclo[2.2.1]hepta-2,5-diène [French] [ACD/IUPAC Name]
2,5-Norbornadiene, 1,2,3,4,7,7-hexachloro-
222-220-8 [EINECS]
3389-71-7 [RN]
Bicyclo(2.2.1)hepta-2,5-diene, 1,2,3,4,7,7-hexachloro-
Bicyclo[2.2.1]hepta-2,5-diene, 1,2,3,4,7,7-hexachloro- [ACD/Index Name]
More...

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

AI3-51332 [DBID]
HSDB 6147 [DBID]
NSC 46471 [DBID]
NSC46471 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1552 (estimated with error: 72) NIST Spectra mainlib_341373, replib_28018, replib_117402

    • Retention Index (Normal Alkane):

      1460.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 3389717; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1464.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 3389717; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 296.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 134.6±23.3 °C
Index of Refraction: 1.635
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3605.01
ACD/KOC (pH 5.5): 12235.69
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3605.01
ACD/KOC (pH 7.4): 12235.69
Polar Surface Area: 0 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 164.1±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00468  (Modified Grain method)
    Subcooled liquid VP: 0.0154 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):  0.4947
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54661 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 :   4.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.720E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -1.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6148
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3526  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0449
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4016
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 6.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  1.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.000141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5508 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178579 E-17 cm3/molecule-sec
      Half-Life =     6.417 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4930
      Log Koc:  3.693 

 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 = 3.269 (BCF = 1857)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000483 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.859  hours
    Half-Life from Model Lake :        187  hours   (7.794 days)

 Removal In Wastewater Treatment:
    Total removal:              82.86  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    79.59  percent
    Total to Air:                2.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0737          5.32         1000       
   Water     2.3             4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 4.96e+003 hr

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