ChemSpider 2D Image | 2,7-Dichlorooxanthrene | C12H6Cl2O2

2,7-Dichlorooxanthrene

  • Molecular FormulaC12H6Cl2O2
  • Average mass253.081 Da
  • Monoisotopic mass251.974487 Da
  • ChemSpider ID33642

More details:

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

2,7-Dichlorodibenzodioxin
2,7-Dichlorodibenzo[b,e][1,4]dioxine
2,7-Dichlorodibenzo-p-dioxin
2,7-Dichlorooxanthrene [ACD/IUPAC Name]
2,7-Dichlorooxanthrène [French] [ACD/IUPAC Name]
2,7-Dichloroxanthren [German] [ACD/IUPAC Name]
33857-26-0 [RN]
Dibenzo[b,e][1,4]dioxin, 2,7-dichloro- [ACD/Index Name]
"2,7-DICHLOROOXANTHRENE"|"2,7-DICHLOROOXANTHRENE"
1,2-dichloro dibenzo-p-dioxin
More...

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

3KMT7J3HEQ [DBID]
BRN 0017641 [DBID]
CCRIS 223 [DBID]
HSDB 4124 [DBID]
NCI-C03667 [DBID]
UNII:3KMT7J3HEQ [DBID]
UNII-3KMT7J3HEQ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless crystals or white powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • 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 T3D2051
      ORL-RAT LD50 2000 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, gloves, good ventilation. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      1951 (estimated with error: 89) NIST Spectra mainlib_52355, replib_28959, replib_68946, replib_98819

    • Retention Index (Normal Alkane):

      1985 (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: 33857260; 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: 33857260; 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
      1995 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 33857260; 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
      1996 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 33857260; 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):

      1976 (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: 33857260; 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
      1985 (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: 33857260; 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: 1.5±0.1 g/cm3
Boiling Point: 350.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 140.2±28.0 °C
Index of Refraction: 1.643
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14770.28
ACD/KOC (pH 5.5): 33576.57
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14770.28
ACD/KOC (pH 7.4): 33576.57
Polar Surface Area: 18 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 172.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000287 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):  6.414
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4417 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 :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.165E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.5108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1439  (months      )
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4002
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2683
 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):  0.0383 Pa (0.000287 mm Hg)
  Log Koa (Koawin est  ): 6.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-005 
       Octanol/air (Koa) model:  6.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00282 
       Mackay model           :  0.00623 
       Octanol/air (Koa) model:  4.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3879 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.490830 E-17 cm3/molecule-sec
      Half-Life =     0.255 Days (at 7E11 mol/cm3)
      Half-Life =      6.124 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1680
      Log Koc:  3.225 

 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 = 2.501 (BCF = 316.6)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.229  hours
    Half-Life from Model Lake :      223.2  hours   (9.299 days)

 Removal In Wastewater Treatment:
    Total removal:              41.04  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.63  percent
    Total to Air:                4.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0664          1.57         1000       
   Water     8.95            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  3.96            1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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