ChemSpider 2D Image | Hexachloroendomethylenetetrahydrophthalic Anhydride | C9H2Cl6O3

Hexachloroendomethylenetetrahydrophthalic Anhydride

  • Molecular FormulaC9H2Cl6O3
  • Average mass370.828 Da
  • Monoisotopic mass367.813507 Da
  • ChemSpider ID7967

More details:

Featured data source
The Merck Index Online

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

1,4,5,6,7,7-Hexachloro-endo-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic Anhydride
1,7,8,9,10,10-Hexachlor-4-oxatricyclo[5.2.1.02,6]dec-8-en-3,5-dion [German] [ACD/IUPAC Name]
1,7,8,9,10,10-Hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione [ACD/IUPAC Name]
1,7,8,9,10,10-Hexachloro-4-oxatricyclo[5.2.1.02,6]déc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
4,5,6,7,8,8-Hexachloro-3a,4,7,7a-tetrahydro-4,7-methanoisobenzofuran-1,3-dione
4,7-Methanoisobenzofuran-1,3-dione, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro- [ACD/Index Name]
Hexachloroendomethylenetetrahydrophthalic Anhydride
[115-27-5] [RN]
1,4,5,6,7,7-HEXACHLORO-5-NORBORNENE-2,3-DICARBOXYLIC ANHYDRIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS189645 [DBID]
AIDS-189645 [DBID]
BRN 0092693 [DBID]
HSDB 2920 [DBID]
NSC 22229 [DBID]
NSC22229 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 466.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 200.8±27.7 °C
Index of Refraction: 1.651
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 357.32
ACD/KOC (pH 5.5): 2339.27
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 357.32
ACD/KOC (pH 7.4): 2339.27
Polar Surface Area: 43 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 186.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-007  (Modified Grain method)
    MP  (exp database):  233 deg C
    Subcooled liquid VP: 0.000112 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):  0.8637
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5197 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 :   8.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.649E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -5.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6491
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7042  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2487  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1568
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1757
 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):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (Koawin est  ): 9.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.00159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2927 E-12 cm3/molecule-sec
      Half-Life =     2.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.900 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): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345
      Log Koc:  2.538 

 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 = 2.662 (BCF = 459.6)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+004  hours   (532.1 days)
    Half-Life from Model Lake : 1.395E+005  hours   (5811 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0949          59.3         1000       
   Water     4.39            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  4.86            3.89e+004    0          
     Persistence Time: 6.85e+003 hr

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