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Search term: 67028-18-6 (Found by approved synonym)

ChemSpider 2D Image | 1,2,3,7-Tetrachlorooxanthrene | C12H4Cl4O2

1,2,3,7-Tetrachlorooxanthrene

  • Molecular FormulaC12H4Cl4O2
  • Average mass321.971 Da
  • Monoisotopic mass319.896545 Da
  • ChemSpider ID44468

More details:






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

1,2,3,7-Tetrachlorodibenzo-p-dioxin
1,2,3,7-Tetrachlorooxanthrene [ACD/IUPAC Name]
1,2,3,7-Tétrachlorooxanthrène [French] [ACD/IUPAC Name]
1,2,3,7-Tetrachloroxanthren [German] [ACD/IUPAC Name]
67028-18-6 [RN]
Dibenzo(b,e)(1,4)dioxin, 1,2,3,7-tetrachloro-
Dibenzo[b,e][1,4]dioxin, 1,2,3,7-tetrachloro- [ACD/Index Name]
Dibenzo-p-dioxin, 1,2,3,7-tetrachloro
1,2,3,7-tetrachloro dibenzo-p-dioxin
1,2,3,7-Tetrachlorodibenzo(b,e)(1,4)dioxin
More...

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

RP084976GU [DBID]
BRN 1320995 [DBID]
UNII:RP084976GU [DBID]
UNII-RP084976GU [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 416.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 163.6±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: 6.80
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34784.45
ACD/KOC (pH 5.5): 61987.96
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34784.45
ACD/KOC (pH 7.4): 61987.96
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) =  6.90
       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):  7.99E-007  (Modified Grain method)
    MP  (exp database):  172 deg C
    VP  (exp database):  7.50E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 2.13E-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):  0.0009062
       log Kow used: 6.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.00043 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037973 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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: 7.60E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.735E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (exp database)
  Log Kaw used:  -3.508  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.408
      Log Koa (experimental database):  9.940

 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Exp database): 9.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.00214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1839 E-12 cm3/molecule-sec
      Half-Life =     9.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.493E+005
      Log Koc:  5.174 

 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 = 4.613 (BCF = 4.102e+004)
       log Kow used: 6.90 (expkow database)

 Volatilization from Water:
    Henry LC:  7.6E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      140.1  hours   (5.836 days)
    Half-Life from Model Lake :       1678  hours   (69.94 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           217          1000       
   Water     0.841           4.32e+003    1000       
   Soil      42.5            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.12e+004 hr




                    

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