ChemSpider 2D Image | 1,2,4,8-Tetrachlorooxanthrene | C12H4Cl4O2

1,2,4,8-Tetrachlorooxanthrene

  • Molecular FormulaC12H4Cl4O2
  • Average mass321.971 Da
  • Monoisotopic mass319.896545 Da
  • ChemSpider ID46536

More details:

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

1,2,4,8-TETRACHLORODIBENZO-P-DIOXIN
1,2,4,8-Tetrachlorooxanthrene [ACD/IUPAC Name]
1,2,4,8-Tétrachlorooxanthrène [French] [ACD/IUPAC Name]
1,2,4,8-Tetrachloroxanthren [German] [ACD/IUPAC Name]
71669-29-9 [RN]
Dibenzo(b,e)(1,4)dioxin, 1,2,4,8-tetrachloro-
Dibenzo[b,e][1,4]dioxin, 1,2,4,8-tetrachloro- [ACD/Index Name]
Dibenzo-p-dioxin, 1,2,4,8-tetrachloro
1,2,4,8-tetrachloro dibenzo-p-dioxin
1,3,7,8-tetrachlorodibenzo-4-dioxin
More...

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

T7JA1I3A7W [DBID]
BRN 1320995 [DBID]
UNII:T7JA1I3A7W [DBID]
UNII-T7JA1I3A7W [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 T3D2079

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 412.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 161.2±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: 6.63
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33516.82
ACD/KOC (pH 5.5): 60362.46
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33516.82
ACD/KOC (pH 7.4): 60362.46
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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-006  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  0.371
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12303 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 :   7.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.985E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -2.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3415
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6453  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1850
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3861
 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):  0.00625 Pa (4.69E-005 mm Hg)
  Log Koa (Koawin est  ): 7.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00048 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.000911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4219 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.430 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.439117 E-17 cm3/molecule-sec
      Half-Life =     2.610 Days (at 7E11 mol/cm3)
      Half-Life =     62.635 Hrs
   Fraction sorbed to airborne particulates (phi): 0.027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2534
      Log Koc:  3.404 

 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 = 3.259 (BCF = 1814)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.28  hours
    Half-Life from Model Lake :      328.1  hours   (13.67 days)

 Removal In Wastewater Treatment:
    Total removal:              81.86  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.65  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0631          6.18         1000       
   Water     3.17            4.32e+003    1000       
   Soil      75.8            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 5.48e+003 hr

Click to predict properties on the Chemicalize site


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