ChemSpider 2D Image | 1,2,7,9-Tetrachlorooxanthrene | C12H4Cl4O2

1,2,7,9-Tetrachlorooxanthrene

  • Molecular FormulaC12H4Cl4O2
  • Average mass321.971 Da
  • Monoisotopic mass319.896545 Da
  • ChemSpider ID46530

More details:






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

1,2,7,9-Tetrachlorodibenzo(b,e)(1,4)dioxin
1,2,7,9-TETRACHLORODIBENZO-P-DIOXIN
1,2,7,9-Tetrachlorooxanthrene [ACD/IUPAC Name]
1,2,7,9-Tétrachlorooxanthrène [French] [ACD/IUPAC Name]
1,2,7,9-Tetrachloroxanthren [German] [ACD/IUPAC Name]
71669-23-3 [RN]
Dibenzo(b,e)(1,4)dioxin, 1,2,7,9-tetrachloro-
Dibenzo[b,e][1,4]dioxin, 1,2,7,9-tetrachloro- [ACD/Index Name]
1,3,7,8-tetrachlorodibenzo-4-dioxin
1,3,7,8-Tetrachlorodibenzodioxin
More...

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

457HCG5F5E [DBID]
BRN 1320995 [DBID]
UNII:457HCG5F5E [DBID]
UNII-457HCG5F5E [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 415.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 162.9±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: 6.71
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 58552.92
ACD/KOC (pH 5.5): 89989.66
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 58552.92
ACD/KOC (pH 7.4): 89989.66
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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-006  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  0.275
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096567 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 :   7.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.606E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -2.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2705
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1881
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0203
 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):  0.00551 Pa (4.13E-005 mm Hg)
  Log Koa (Koawin est  ): 7.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000545 
       Octanol/air (Koa) model:  1.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0418 
       Octanol/air (Koa) model:  0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1057 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.589092 E-17 cm3/molecule-sec
      Half-Life =     1.945 Days (at 7E11 mol/cm3)
      Half-Life =     46.689 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2312
      Log Koc:  3.364 

 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 = 3.376 (BCF = 2376)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.86  hours
    Half-Life from Model Lake :      323.4  hours   (13.48 days)

 Removal In Wastewater Treatment:
    Total removal:              85.10  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.00  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0378          3.85         1000       
   Water     2.85            4.32e+003    1000       
   Soil      71.3            8.64e+003    1000       
   Sediment  25.8            3.89e+004    0          
     Persistence Time: 5.82e+003 hr




                    

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