ChemSpider 2D Image | UNII:8IAN133486 | C9H4Cl8O

UNII:8IAN133486

  • Molecular FormulaC9H4Cl8O
  • Average mass411.751 Da
  • Monoisotopic mass407.777039 Da
  • ChemSpider ID8914

More details:



Featured data source



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

1,3,4,5,6,7,8,8-octachloro-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzofuran
1,3,5,7,8,9,10,10-Octachlor-4-oxatricyclo[5.2.1.02,6]dec-8-en [German] [ACD/IUPAC Name]
1,3,5,7,8,9,10,10-Octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene [ACD/IUPAC Name]
1,3,5,7,8,9,10,10-Octachloro-4-oxatricyclo[5.2.1.02,6]déc-8-ène [French] [ACD/IUPAC Name]
4,7-Methanoisobenzofuran, 1,3,4,5,6,7,8,8-octachloro-1,3,3a,4,7,7a-hexahydro- [ACD/Index Name]
UNII:8IAN133486
1,3,4,5,6,7,10,10-Octachloro-4,7-endomethylene-4,7,8,9-tetrahydrophthalan
1,3,4,5,6,7,10,10-Octachloro-4,7-endo-methylene-4,7,8,9-tetrahydrophthalan
1,3,4,5,6,7,8,8-Octachloro-1,3,3a,4,7,7a-hexahydro-4,7-methanoisobenzofuran
1,3,4,5,6,7,8,8-Octachloro-2-oxa-3a,4,7,7a-tetrahydro-4,7-methanoindene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36506_RIEDEL [DBID]
AI3-24880 [DBID]
AI3-25545 [DBID]
Bas-4402 [DBID]
BRN 1292346 [DBID]
Caswell No. 609 [DBID]
ENT 25,545 [DBID]
ENT 25,545-X [DBID]
EPA Pesticide Chemical Code 058501 [DBID]
HSDB 6388 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2030 (estimated with error: 174) NIST Spectra mainlib_52342, replib_53877, replib_290205, replib_17139
    • Retention Index (Normal Alkane):

      1969.8 (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: 297789; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 421.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 156.3±28.8 °C
Index of Refraction: 1.634
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4849.07
ACD/KOC (pH 5.5): 15128.20
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4849.07
ACD/KOC (pH 7.4): 15128.20
Polar Surface Area: 9 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 216.3±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    MP  (exp database):  121 deg C
    VP  (exp database):  2.92E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 2.6E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3628
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15568 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 :   5.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.747E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -5.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2388
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2588  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9787  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2500
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3833
 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):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 10.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5511 E-12 cm3/molecule-sec
      Half-Life =     1.927 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.122 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): 0.0475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4715
      Log Koc:  3.673 

 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 = 2.774 (BCF = 594.8)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+004  hours   (842 days)
    Half-Life from Model Lake : 2.206E+005  hours   (9192 days)

 Removal In Wastewater Treatment:
    Total removal:              56.56  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.067           46           1000       
   Water     4.11            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  6.41            3.89e+004    0          
     Persistence Time: 7.21e+003 hr




                    

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