ChemSpider 2D Image | 1,3,8-Tribromo-6-chlorooxanthrene | C12H4Br3ClO2

1,3,8-Tribromo-6-chlorooxanthrene

  • Molecular FormulaC12H4Br3ClO2
  • Average mass455.324 Da
  • Monoisotopic mass451.744965 Da
  • ChemSpider ID458806

More details:






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

1,3,8-Tribrom-6-chloroxanthren [German] [ACD/IUPAC Name]
1,3,8-tribromo-6-chloro-dibenzo-p-dioxin
1,3,8-Tribromo-6-chlorooxanthrene [ACD/IUPAC Name]
1,3,8-Tribromo-6-chlorooxanthrène [French] [ACD/IUPAC Name]
Dibenzo[b,e][1,4]dioxin, 1,3,8-tribromo-6-chloro- [ACD/Index Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 446.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 223.8±28.7 °C
Index of Refraction: 1.697
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 99249.85
ACD/KOC (pH 5.5): 131292.06
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 99249.85
ACD/KOC (pH 7.4): 131292.06
Polar Surface Area: 18 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 208.7±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-006 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):  0.03789
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24607 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 :   3.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.218E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -3.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4095
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7920  (months      )
   Biowin4 (Primary Survey Model) :   3.0970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1433
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1701
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.000425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  0.0329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0986 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.859500 E-17 cm3/molecule-sec
      Half-Life =     0.401 Days (at 7E11 mol/cm3)
      Half-Life =      9.618 Hrs
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4592
      Log Koc:  3.662 

 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 = 3.412 (BCF = 2585)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      406.5  hours   (16.94 days)
    Half-Life from Model Lake :       4613  hours   (192.2 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0418          2.45         1000       
   Water     6.39            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement