ChemSpider 2D Image | PBB 77 | C12H6Br4

PBB 77

  • Molecular FormulaC12H6Br4
  • Average mass469.792 Da
  • Monoisotopic mass465.720276 Da
  • ChemSpider ID97074

More details:

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

1,1'-Biphenyl, 3,3',4,4'-tetrabromo- [ACD/Index Name]
3,3',4,4'-Tetrabrombiphenyl [German] [ACD/IUPAC Name]
3,3',4,4'-Tetrabromobiphenyl [ACD/IUPAC Name]
3,3',4,4'-Tétrabromobiphényle [French] [ACD/IUPAC Name]
77102-82-0 [RN]
PBB 77
1,2-dibromo-4-(3,4-dibromophenyl)benzene
3,3',4,4'-Tetrabromo-1,1'-biphenyl
3,3,4,4-Tetrabromobiphenyl
40088-45-7 [RN]
More...

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

O9I88185BK [DBID]
CCRIS 5775 [DBID]
UNII:O9I88185BK [DBID]
UNII-O9I88185BK [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1996

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

Density: 2.1±0.1 g/cm3
Boiling Point: 430.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 207.2±22.1 °C
Index of Refraction: 1.666
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 46226.32
ACD/KOC (pH 5.5): 75981.90
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 46226.32
ACD/KOC (pH 7.4): 75981.90
Polar Surface Area: 0 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 219.5±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-007  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.0006296
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-005  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.307E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0825
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6170  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5559  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0309
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.000727 Pa (5.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6414 E-12 cm3/molecule-sec
      Half-Life =    16.676 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.482E+004
      Log Koc:  4.651 

 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 = 4.996 (BCF = 9.902e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      101.4  hours   (4.223 days)
    Half-Life from Model Lake :       1287  hours   (53.64 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.165           400          1000       
   Water     0.74            4.32e+003    1000       
   Soil      43.9            8.64e+003    1000       
   Sediment  55.2            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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