ChemSpider 2D Image | Tetrabromodiphenyl ether | C12H6Br4O

Tetrabromodiphenyl ether

  • Molecular FormulaC12H6Br4O
  • Average mass485.791 Da
  • Monoisotopic mass481.715179 Da
  • ChemSpider ID17215736

More details:

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

1,2,3-Tribrom-4-(3-bromphenoxy)benzol [German] [ACD/IUPAC Name]
1,2,3-Tribromo-4-(3-bromophenoxy)benzene [ACD/IUPAC Name]
1,2,3-Tribromo-4-(3-bromophénoxy)benzène [French] [ACD/IUPAC Name]
2,3,3',4-TETRABROMODIPHENYL ETHER
254-787-2 [EINECS]
40088-47-9 [RN]
446254-27-9 [RN]
Benzene, 1,2,3-tribromo-4-(3-bromophenoxy)- [ACD/Index Name]
Tetrabromodiphenyl ether
TETRABROMOBIPHENYL ETHER
More...

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

74GBI36957 [DBID]
UNII:74GBI36957 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Pollutant; Food Toxin; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2039

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

Density: 2.2±0.1 g/cm3
Boiling Point: 417.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 172.7±27.2 °C
Index of Refraction: 1.665
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 68850.38
ACD/KOC (pH 5.5): 101054.07
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 68850.38
ACD/KOC (pH 7.4): 101054.07
Polar Surface Area: 9 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 224.8±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-007  (Modified Grain method)
    VP  (exp database):  2.20E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 4.95E-005 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):  0.001461
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054234 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-006  atm-m3/mole
   Group Method:   8.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -3.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2068
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5235  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6099  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1785
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4415
 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):  0.0066 Pa (4.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0351 
       Octanol/air (Koa) model:  0.488 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4983 E-12 cm3/molecule-sec
      Half-Life =     7.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.88E+004
      Log Koc:  4.274 

 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 = 4.513 (BCF = 3.256e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      154.4  hours   (6.434 days)
    Half-Life from Model Lake :       1869  hours   (77.89 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.155           171          1000       
   Water     0.857           4.32e+003    1000       
   Soil      44.4            8.64e+003    1000       
   Sediment  54.5            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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