ChemSpider 2D Image | 1,2,3,4,6,7,8-Heptachlorooxanthrene | C12HCl7O2

1,2,3,4,6,7,8-Heptachlorooxanthrene

  • Molecular FormulaC12HCl7O2
  • Average mass425.306 Da
  • Monoisotopic mass421.779633 Da
  • ChemSpider ID34207

More details:

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

1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
1,2,3,4,6,7,8-Heptachlorooxanthrene [ACD/IUPAC Name]
1,2,3,4,6,7,8-Heptachlorooxanthrène [French] [ACD/IUPAC Name]
1,2,3,4,6,7,8-Heptachloroxanthren [German] [ACD/IUPAC Name]
35822-46-9 [RN]
Dibenzo[b,e][1,4]dioxin, 1,2,3,4,6,7,8-heptachloro- [ACD/Index Name]
1,2,3,4,6,7,8,-heptachlorodibenzodioxin
1,2,3,4,6,7,8-heptachloro dibenzo-p-dioxin
1,2,3,4,6,7,8-heptachloro(13c12)oxanthrene
1,2,3,4,6,7,8-Heptachlorodibenzo(b,e)(1,4)dioxin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MM6333103R [DBID]
BRN 1630270 [DBID]
BRN 1630271 [DBID]
UNII:MM6333103R [DBID]
UNII-MM6333103R [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2116
  • Gas Chromatography

    • Retention Index (Kovats):

      2971 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 300 C; CAS no: 35822469; Active phase: OV-1; Data type: Kovats RI; Authors: Shomburg G.; Husmann H.; Hubinger E., Multidimensional separation of isomeric species of chlorinated hydrocarbons such as PCB, PCDD and PCDF, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 395-400.) NIST Spectra nist ri

    • Retention Index (Lee):

      470.457 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 35822469; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Tong, H.Y.; Shore, D.L.; Karasek, F.W.; Helland, P.; Jellum, E., Identification of organic compounds obtained from incineration of municipal waste by high-performance liquid chromatographic fractionation and gas chromatography-mass spectrometry, J. Chromatogr., 285, 1984, 423-441.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2994 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; End T: 340 C; Start time: 1 min; CAS no: 35822469; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, J.-S.; Yu, S.-X., Quantitative structure-retention relationship for polychlorinated dibenzodioxins based on molecular interaction fields ...., Chin. J. Anal. Chem., 35(12), 2007, 1756-1760., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 35822469; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lin, Z.; Liu, S.; Li, Z., Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector, J. Chromatogr. Sci., 40, 2002, 7-13.) NIST Spectra nist ri
      2992 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 35822469; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lin, Z.; Liu, S.; Li, Z., Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector, J. Chromatogr. Sci., 40, 2002, 7-13.) NIST Spectra nist ri
      2993 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 35822469; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lin, Z.; Liu, S.; Li, Z., Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector, J. Chromatogr. Sci., 40, 2002, 7-13.) NIST Spectra nist ri

    • Retention Index (Linear):

      2996 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 100 0C (1 min) ^ 20 0C/min -> 180 0C ^ 5 0C/min -> 290 0C (until elution of the last peak); CAS no: 35822469; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Korhonen, I.O.O.; Mantykoski, K.M., Gas-Liquid Chromatographic Analyses. L. Retention, Dispersion and Selectivity Indices of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans, J. Chromatogr., 477, 1989, 327-336.) NIST Spectra nist ri
      2994 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.252 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; End T: 340 C; Start time: 1 min; CAS no: 35822469; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Munslow, W.D.; Mitchum, R.K.; Sovocool, G.W., Correlation of structure with rentention index for chlorinated dibenzo-p-dioxins, J. Chromatogr., 392, 1987, 51-63.) 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: 503.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 189.6±30.2 °C
Index of Refraction: 1.671
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 8.01
ACD/BCF (pH 5.5): 724450.50
ACD/KOC (pH 5.5): 544708.44
ACD/LogD (pH 7.4): 8.01
ACD/BCF (pH 7.4): 724450.50
ACD/KOC (pH 7.4): 544708.44
Polar Surface Area: 18 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 231.8±3.0 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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-008  (Modified Grain method)
    Subcooled liquid VP: 2.32E-006 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):  0.00261
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -2.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1839
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8305  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4899  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1316
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1688
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 9.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  0.00174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3442 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.400 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.417671 E-17 cm3/molecule-sec
      Half-Life =     2.744 Days (at 7E11 mol/cm3)
      Half-Life =     65.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.193E+004
      Log Koc:  4.077 

 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 = 4.630 (BCF = 4.268e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.18  hours   (1.841 days)
    Half-Life from Model Lake :      654.8  hours   (27.29 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0404          12.1         1000       
   Water     0.834           4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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