ChemSpider 2D Image | OXYCHLORDANE | C10H4Cl8O

OXYCHLORDANE

  • Molecular FormulaC10H4Cl8O
  • Average mass423.762 Da
  • Monoisotopic mass419.777039 Da
  • ChemSpider ID31129

More details:






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

1,5,6,8,9,10,11,11-Octachlor-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en [German] [ACD/IUPAC Name]
1,5,6,8,9,10,11,11-Octachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene [ACD/IUPAC Name]
1,5,6,8,9,10,11,11-Octachloro-4-oxatétracyclo[6.2.1.02,7.03,5]undéc-9-ène [French] [ACD/IUPAC Name]
2,3,4,5,6,6a,7,7-octachloro-1b,2,5,5a,6,6a-hexahydro-1aH-2,5-methanoindeno[1,2-b]oxirene
2,5-Methano-2H-indeno[1,2-b]oxirene, 2,3,4,5,6,6a,7,7-octachloro-1a,1b,5,5a,6,6a-hexahydro- [ACD/Index Name]
27304-13-8 [RN]
Chlordane metabolite
OXYCHLORDANE
1 α,2 β,4 β,5,6,7 β,8,8-octachloro-2,3 α-epoxy-3a α,4,7,7a α-tetrahydro-4,7-methanoindan
1-exo,2-endo,4,5,6,7,8,8-Octachloro-2,3-exo-epoxy-2,3,3a,4,7,7a-hexahydro-4,7-methanoindene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-25603 [DBID]
BRN 5596903 [DBID]
HSDB 6771 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2017 (estimated with error: 174) NIST Spectra mainlib_59465, replib_318658
    • Retention Index (Normal Alkane):

      2043.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 27304138; Active phase: OV-101; Data type: Normal alkane RI; Authors: McMahon, B.M.; Burke, J.A., Expanding and tracking the capabilities of pesticide multiresidue methodology used in the food and drug administration's pesticide monitoring programs, J. Ass. Offic. Anal. Chem, 70(6), 1987, 1072-1081.) NIST Spectra nist ri
      2018 (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: 27304138; 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
      2018.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 27304138; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      2005.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3.5 ft; Column type: Packed; CAS no: 27304138; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Feroz, M.; Khan, M.A.Q., Metabolism of cis-[14C]Chlordane in the American Cockroach, Periplaneta americana (L.), J. Agric. Food Chem., 27(1), 1979, 95-103.) NIST Spectra nist ri
      2025 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3.5 ft; Column type: Packed; CAS no: 27304138; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Feroz, M.; Khan, M.A.Q., Metabolism of cis-[14C]Chlordane in the American Cockroach, Periplaneta americana (L.), J. Agric. Food Chem., 27(1), 1979, 95-103.) NIST Spectra nist ri
      2071 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 27304138; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2012.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Description: 80 0C (3 min) ^ 20 0C/min -> 170 0C (7.5 min) ^ 3 0C/min -> 300 0C (7 min); CAS no: 27304138; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Looser, R.; Ballschmiter, K., Gas chromatographic separation of semivolatile organohalogen compounds on the new stationary phase Optima.delta.-3, J. Chromatogr. A, 836, 1999, 271-284.) NIST Spectra nist ri
      2044.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 90 0C (4 min) ^ 18 0C/min -> 180 0C (1 min) ^ 0.9 0C/min -> 200 0C (1 min) ^ 1.5 0C/min -> 270 0C (15 min); CAS no: 27304138; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najam, A.R.; Korver, M.P.; Williams, C.C.; Burse, V.W.; Needham, L.L., Analysis of a mixture of polychlorinated biphenyls and chlorinated pesticides in human serum by column fractionation and dual-column capillary gas chromatography with electron capture detection, J. AOAC Int., 82(1), 1999, 177-185.) NIST Spectra nist ri
      2021.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 110 0C (1 min) ^ 15 0C/min -> 190 0C ^ 3 0C/min -> 270 0C (50 min); CAS no: 27304138; Active phase: DB-5; Data type: Normal alkane RI; Authors: Hopper, M.L., Analysis of organochlorine presticide residues using simultaneous injection of two capillary columns with electron capture and electrolytic conductivity detectors, J. Ass. Offic. Anal. Chem, 74(6), 1991, 974-981.) NIST Spectra nist ri
      2033 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 80 0C (2 min) ^ 20 0C/min -> 220 0C 91 min) ^ 5 0C/min -> 280 0C (6 min); CAS no: 27304138; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T., Determination of halogenated contaminants in human adipose tissue, J. Ass. Offic. Anal. Chem, 69(3), 1986, 451-458.) NIST Spectra nist ri
    • Retention Index (Linear):

      1982 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 120 C; End T: 250 C; Start time: 1 min; CAS no: 27304138; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Wells, D.E.; Gillespie, M.J.; Porter, A.E.A., Dichlorobenzyl alkyl ether homologs as retention index markers and internal standards for the analysis of environmental samples using capillary gas chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 443-449.) NIST Spectra nist ri

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

Density: 2.0±0.1 g/cm3
Boiling Point: 442.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 165.1±28.8 °C
Index of Refraction: 1.670
Molar Refractivity: 80.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4930.37
ACD/KOC (pH 5.5): 15309.31
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4930.37
ACD/KOC (pH 7.4): 15309.31
Polar Surface Area: 13 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 214.2±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-006  (Modified Grain method)
    MP  (exp database):  144 deg C
    BP  (exp database):  353 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):  0.04512
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014226 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.638E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -5.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.932
      Log Koa (experimental database):  8.390

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4284
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0201  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.8080  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2181
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7176
 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 (Exp database): 8.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  6.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.0048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8141 E-12 cm3/molecule-sec
      Half-Life =     2.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.661 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    :  8133
      Log Koc:  3.910 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.307E-010  L/mol-sec
  Ka Half-Life at pH 7: 1.681E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.523 (BCF = 3335)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+004  hours   (581.3 days)
    Half-Life from Model Lake : 1.524E+005  hours   (6349 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0671          53           1000       
   Water     2.3             4.32e+003    1000       
   Soil      67.2            8.64e+003    1000       
   Sediment  30.5            3.89e+004    0          
     Persistence Time: 9.3e+003 hr




                    

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