ChemSpider 2D Image | 2-norbornene, 1,2,3,4,5,7,7-heptachloro- | C7H3Cl7

2-norbornene, 1,2,3,4,5,7,7-heptachloro-

  • Molecular FormulaC7H3Cl7
  • Average mass335.270 Da
  • Monoisotopic mass331.805450 Da
  • ChemSpider ID88937

More details:

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

1,2,3,4,5,7,7-Heptachlorbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
1,2,3,4,5,7,7-Heptachlorobicyclo(2.2.1)hept-2-ene
1,2,3,4,5,7,7-Heptachlorobicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
1,2,3,4,5,7,7-Heptachlorobicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
2-norbornene, 1,2,3,4,5,7,7-heptachloro-
Bicyclo(2.2.1)hept-2-ene, 1,2,3,4,5,7,7-heptachloro-
Bicyclo[2.2.1]hept-2-ene, 1,2,3,4,5,7,7-heptachloro- [ACD/Index Name]
1,2,3,4,5,7,7-Heptachloro-2-norbornene
2440-02-0 [RN]
5202-36-8 [RN]
More...

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

NSC 143940 [DBID]
NSC143940 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1736 (estimated with error: 72) NIST Spectra mainlib_117467, replib_53255

    • Retention Index (Normal Alkane):

      1603.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 5202368; 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: 337.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 159.7±23.9 °C
Index of Refraction: 1.613
Molar Refractivity: 63.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1967.84
ACD/KOC (pH 5.5): 7932.94
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1967.84
ACD/KOC (pH 7.4): 7932.94
Polar Surface Area: 0 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 182.9±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000715  (Modified Grain method)
    Subcooled liquid VP: 0.00362 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):  0.1384
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2346 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 :   1.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.279E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -2.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7436
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6096  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1994  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0427
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3498
 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):  0.483 Pa (0.00362 mm Hg)
  Log Koa (Koawin est  ): 7.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-006 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000224 
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  0.000882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4823 E-12 cm3/molecule-sec
      Half-Life =     2.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8251
      Log Koc:  3.917 

 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 = 3.573 (BCF = 3743)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.423  hours
    Half-Life from Model Lake :      234.5  hours   (9.771 days)

 Removal In Wastewater Treatment:
    Total removal:              89.00  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.75  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            56.8         1000       
   Water     2.07            4.32e+003    1000       
   Soil      66.3            8.64e+003    1000       
   Sediment  31.3            3.89e+004    0          
     Persistence Time: 6.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement