ChemSpider 2D Image | 1,3,7-Trichlorooxanthrene | C12H5Cl3O2

1,3,7-Trichlorooxanthrene

  • Molecular FormulaC12H5Cl3O2
  • Average mass287.526 Da
  • Monoisotopic mass285.935516 Da
  • ChemSpider ID44467

More details:

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

1,3,7-Trichlorodibenzo-p-dioxin
1,3,7-Trichlorooxanthrene [ACD/IUPAC Name]
1,3,7-Trichlorooxanthrène [French] [ACD/IUPAC Name]
1,3,7-Trichloroxanthren [German] [ACD/IUPAC Name]
67028-17-5 [RN]
Dibenzo(b,e)(1,4)dioxin, 1,3,7-trichloro-
Dibenzo[b,e][1,4]dioxin, 1,3,7-trichloro- [ACD/Index Name]
"1,3,7-TRICHLOROOXANTHRENE"
[1975-78-6] [RN]
[67028-17-5] [RN]
More...

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

F7PFF5S0PR [DBID]
1750910 [DBID]
UNII:F7PFF5S0PR [DBID]
UNII-F7PFF5S0PR [DBID]
  • 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 T3D2060
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2165 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 67028175; Active phase: DB-5; Salt/Mix CASNO: 67812-42-4 (chloride); 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
      2166 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 67028175; Active phase: DB-5; Salt/Mix CASNO: 67812-42-4 (chloride); 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):

      2133 (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: 67028175; Active phase: HP-5; Carrier gas: He; Salt/Mix CASNO: 67812-42-4 (chloride); 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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 382.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 151.5±28.0 °C
Index of Refraction: 1.650
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17568.02
ACD/KOC (pH 5.5): 38015.39
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17568.02
ACD/KOC (pH 7.4): 38015.39
Polar Surface Area: 18 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 184.0±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000115 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):  1.554
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42421 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 :   1.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -2.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4693
   Biowin2 (Non-Linear Model)     :   0.0912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8946  (months      )
   Biowin4 (Primary Survey Model) :   3.2206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2926
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3272
 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):  0.0153 Pa (0.000115 mm Hg)
  Log Koa (Koawin est  ): 7.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  2.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00702 
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.000212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5117 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.920775 E-17 cm3/molecule-sec
      Half-Life =     0.392 Days (at 7E11 mol/cm3)
      Half-Life =      9.417 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2777
      Log Koc:  3.444 

 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 = 2.880 (BCF = 757.8)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000101 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.56  hours
    Half-Life from Model Lake :      268.3  hours   (11.18 days)

 Removal In Wastewater Treatment:
    Total removal:              64.57  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.35  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0933          2.65         1000       
   Water     8.45            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  11.8            1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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