ChemSpider 2D Image | 1,3,7-Tribromooxanthrene | C12H5Br3O2

1,3,7-Tribromooxanthrene

  • Molecular FormulaC12H5Br3O2
  • Average mass420.879 Da
  • Monoisotopic mass417.783936 Da
  • ChemSpider ID458902

More details:

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

1,3,7-Tribromooxanthrene [ACD/IUPAC Name]
1,3,7-Tribromooxanthrène [French] [ACD/IUPAC Name]
1,3,7-Tribromoxanthren [German] [ACD/IUPAC Name]
Dibenzo[b,e][1,4]dioxin, 1,3,7-tribromo- [ACD/Index Name]
1,3,7-tribromo-dibenzo-dioxin

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

Density: 2.1±0.1 g/cm3
Boiling Point: 419.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 173.3±27.2 °C
Index of Refraction: 1.693
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 48019.59
ACD/KOC (pH 5.5): 78080.38
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 48019.59
ACD/KOC (pH 7.4): 78080.38
Polar Surface Area: 18 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 196.7±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  0.2216
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1189 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 :   4.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.973E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -3.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0747  (months      )
   Biowin4 (Primary Survey Model) :   3.3120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2478
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4769
 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):  0.000841 Pa (6.31E-006 mm Hg)
  Log Koa (Koawin est  ): 8.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  7.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.00574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5710 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.573 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): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2777
      Log Koc:  3.444 

 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 = 2.916 (BCF = 824.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      290.1  hours   (12.09 days)
    Half-Life from Model Lake :       3337  hours   (139 days)

 Removal In Wastewater Treatment:
    Total removal:              66.02  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    65.35  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0577          2.37         1000       
   Water     10.6            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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