ChemSpider 2D Image | 2,3,7,8-Tetrachlorodibenzo-p-dioxin | C12H4Cl4O2

2,3,7,8-Tetrachlorodibenzo-p-dioxin

  • Molecular FormulaC12H4Cl4O2
  • Average mass321.971 Da
  • Monoisotopic mass319.896545 Da
  • ChemSpider ID14865

More details:



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

2,3,7,8-Tetrachlorodibenzo-p-dioxin [Wiki]
1746-01-6 [RN]
2,3,7,8-tetrachlordibenzo-p-dioxin [German]
2,3,7,8-Tetrachloro-dibenzo[b,e][1,4]dioxin
2,3,7,8-Tetrachlorooxanthrene [ACD/IUPAC Name]
2,3,7,8-Tétrachlorooxanthrène [French] [ACD/IUPAC Name]
2,3,7,8-Tetrachloroxanthren [German] [ACD/IUPAC Name]
Dibenzo[b,e][1,4]dioxin, 2,3,7,8-tetrachloro- [ACD/Index Name]
TCDBD [Formula]
TCDD [Formula]
More...

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

AIDS105033 [DBID]
AIDS-105033 [DBID]
BRN 0271116 [DBID]
C07557 [DBID]
CCRIS 576 [DBID]
CHEBI:28119 [DBID]
HSDB 4151 [DBID]
NCI-C03714 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to white, crystalline solid. [Note: Exposure may occur through contact at previously contaminated worksites.] NIOSH HP3500000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH HP3500000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH HP3500000
    • Symptoms:

      Irritation eyes; allergic dermatitis, chloracne; porphyria; gastrointestinal disturbance; possible reproductive, teratogenic effects; in animals: liver, kidney damage; hemorrhage; [potential occupatio nal carcinogen] NIOSH HP3500000
    • Target Organs:

      Eyes, skin, liver, kidneys, reproductive system Cancer Site [in animals: tumors at many sites] NIOSH HP3500000
    • Incompatibility:

      UV light (decomposes) NIOSH HP3500000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH HP3500000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : none NIOSH HP3500000
  • Gas Chromatography
    • Retention Index (Kovats):

      2311 (estimated with error: 89) NIST Spectra mainlib_226252, replib_15128, replib_68951, replib_222428
      2307 (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: 220 C; CAS no: 1746016; 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
      2336 (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: 240 C; CAS no: 1746016; 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 (Normal Alkane):

      2386 (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: 1746016; 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: 1746016; 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
      2385 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1746016; 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):

      2348 (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: 1746016; 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: 1746016; 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
      2350 (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: 1746016; 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: 1746016; 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
      2353 (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: 1746016; 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
      2386 (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: 1746016; 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: 1746016; 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

Density: 1.6±0.1 g/cm3
Boiling Point: 417.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 164.2±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: 7.01
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37250.71
ACD/KOC (pH 5.5): 65103.07
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37250.71
ACD/KOC (pH 7.4): 65103.07
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) =  6.92
    Log Kow (Exper. database match) =  6.80
       Exper. Ref:  Shiu,WY et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    MP  (exp database):  305 deg C
    VP  (exp database):  1.50E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 8.82E-007 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):  0.001103
       log Kow used: 6.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0002 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037973 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  SHIU,WY ET AL. (1988)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-006  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
   Exper Database: 5.00E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.490E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (exp database)
  Log Kaw used:  -2.689  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.489
      Log Koa (experimental database):  10.050

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1284
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5450  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2023
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7987
 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):  0.000118 Pa (8.82E-007 mm Hg)
  Log Koa (Exp database): 10.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.00275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7530 E-12 cm3/molecule-sec
      Half-Life =    14.204 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+005
      Log Koc:  5.165 

 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 = 4.536 (BCF = 3.436e+004)
       log Kow used: 6.80 (expkow database)

 Volatilization from Water:
    Henry LC:  5E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      22.84  hours
    Half-Life from Model Lake :      399.7  hours   (16.65 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0748          341          1000       
   Water     0.745           4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  48.1            3.89e+004    0          
     Persistence Time: 1.3e+004 hr




                    

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