ChemSpider 2D Image | 1,2,3,4-Tetrachlorooxanthrene | C12H4Cl4O2

1,2,3,4-Tetrachlorooxanthrene

  • Molecular FormulaC12H4Cl4O2
  • Average mass321.971 Da
  • Monoisotopic mass319.896545 Da
  • ChemSpider ID32611

More details:

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

1,2,3,4-TETRACHLORODIBENZO-P-DIOXIN
1,2,3,4-Tetrachlorooxanthrene [ACD/IUPAC Name]
1,2,3,4-Tétrachlorooxanthrène [French] [ACD/IUPAC Name]
1,2,3,4-Tetrachloroxanthren [German] [ACD/IUPAC Name]
30746-58-8 [RN]
Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro- [ACD/Index Name]
1,2,3,4-TCDD
1,2,3,4-tetrachloro(13c12)oxanthrene
1,2,3,4-Tetrachloro-dibenzo[1,4]dioxine
1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin
More...

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

HF5S8P28CC [DBID]
BRN 1320995 [DBID]
BRN 1323932 [DBID]
C11058 [DBID]
CHEBI:27785 [DBID]
UNII:HF5S8P28CC [DBID]
UNII-HF5S8P28CC [DBID]
ZINC00900742 [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 T3D2072
  • Gas Chromatography

    • Retention Index (Kovats):

      2311 (estimated with error: 89) NIST Spectra mainlib_68950, replib_52357, replib_271937

    • Retention Index (Lee):

      386.063 (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: 30746588; 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):

      2379 (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: 30746588; 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: 30746588; 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
      2402 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 30746588; 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):

      2340 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 30746588; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Munslow, W.D.; Grange, A.H.; Pettit, T.L.; Simmons, R.D.; Kumar, K.S.; Sovocool, G.W., A gas chromatographic/mass spectrometric approach for isomer-specific environmental monitoring of the 1700 bromo-, chloro-, and bromoschloro-dibenzo-p-dioxins, Biol. Mass Spectrom., 20, 1991, 329-337., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; End T: 320 C; Start time: 1 min; CAS no: 30746588; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Munslow, W.D.; Grange, A.H.; Pettit, T.L.; Simmons, R.D.; Sovocool, G.W., Correlation of structure with linear retention index for bromo- and bromochlorodibenzo-p-dioxins and bromodibenzofurans, J. Chromatogr., 540, 1991, 293-310.) NIST Spectra nist ri
      2379 (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: 30746588; 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., 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: 30746588; 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: 1.6±0.1 g/cm3
Boiling Point: 413.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 161.9±28.8 °C
Index of Refraction: 1.656
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33611.13
ACD/KOC (pH 5.5): 60484.00
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33611.13
ACD/KOC (pH 7.4): 60484.00
Polar Surface Area: 18 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 196.0±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-006  (Modified Grain method)
    Subcooled liquid VP: 5.32E-005 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):  0.5004
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15676 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 :   7.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.446E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -2.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4125
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6787  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1819
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7518
 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):  0.00709 Pa (5.32E-005 mm Hg)
  Log Koa (Koawin est  ): 7.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000423 
       Octanol/air (Koa) model:  8.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.000665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2578 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.859 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): 0.0239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2640
      Log Koc:  3.422 

 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 = 3.141 (BCF = 1385)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.71  hours
    Half-Life from Model Lake :      332.8  hours   (13.87 days)

 Removal In Wastewater Treatment:
    Total removal:              77.66  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.33  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0745          6.91         1000       
   Water     3.48            4.32e+003    1000       
   Soil      79.9            8.64e+003    1000       
   Sediment  16.5            3.89e+004    0          
     Persistence Time: 5.18e+003 hr

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