ChemSpider 2D Image | 1,2,3,4-Tetrabromooxanthrene | C12H4Br4O2

1,2,3,4-Tetrabromooxanthrene

  • Molecular FormulaC12H4Br4O2
  • Average mass499.775 Da
  • Monoisotopic mass495.694458 Da
  • ChemSpider ID83447

More details:

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

1,2,3,4-Tetrabromodibenzo-p-dioxin
1,2,3,4-Tetrabromooxanthrene [ACD/IUPAC Name]
1,2,3,4-Tétrabromooxanthrène [French] [ACD/IUPAC Name]
1,2,3,4-Tetrabromoxanthren [German] [ACD/IUPAC Name]
Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrabromo- [ACD/Index Name]
1,2,3,4-TETRABROMODIBENZO-PARA-DIOXIN
103456-39-9 [RN]
104549-41-9 [RN]
10602-31-0 [RN]
67562-40-7 [RN]
More...

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

Density: 2.3±0.1 g/cm3
Boiling Point: 461.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 192.3±27.2 °C
Index of Refraction: 1.710
Molar Refractivity: 83.2±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): 7.06
ACD/BCF (pH 5.5): 136390.23
ACD/KOC (pH 5.5): 164837.23
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 136390.23
ACD/KOC (pH 7.4): 164837.23
Polar Surface Area: 18 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 212.9±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.68E-007 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):  0.08591
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1332 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 :   4.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.573E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -4.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5888
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0943  (months      )
   Biowin4 (Primary Survey Model) :   3.4224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0356
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.2467
 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):  7.57E-005 Pa (5.68E-007 mm Hg)
  Log Koa (Koawin est  ): 9.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.000561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0680 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.125 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.400330 E-17 cm3/molecule-sec
      Half-Life =     2.863 Days (at 7E11 mol/cm3)
      Half-Life =     68.703 Hrs
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2640
      Log Koc:  3.422 

 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 = 2.837 (BCF = 686.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3149  hours   (131.2 days)
    Half-Life from Model Lake : 3.454E+004  hours   (1439 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           5.73         1000       
   Water     10.6            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  12.9            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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