ChemSpider 2D Image | 4,4′-dibromobiphenyl | C12H8Br2

4,4′-dibromobiphenyl

  • Molecular FormulaC12H8Br2
  • Average mass312.000 Da
  • Monoisotopic mass309.899261 Da
  • ChemSpider ID6843

More details:

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

1,1'-Biphenyl, 4,4'-dibromo- [ACD/Index Name]
202-198-6 [EINECS]
4,4′-dibromobiphenyl
4,4'-Dibrombiphenyl [German] [ACD/IUPAC Name]
4,4'-Dibromobiphenyl [ACD/IUPAC Name]
4,4'-Dibromobiphényle [French] [ACD/IUPAC Name]
92-86-4 [RN]
Biphenyl, 4,4'-dibromo-
MFCD00000101 [MDL number]
p,p'-Dibromobiphenyl
More...

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

POU26V2XT2 [DBID]
229237_ALDRICH [DBID]
34030_FLUKA [DBID]
4,4'-Dibromobiphenyl (PBB-No. 15) 2000 ng/µl in Methyl-tert. butyl ether [DBID]
442398_SUPELCO [DBID]
A2375/0100447 [DBID]
AI3-17378 [DBID]
CCRIS 4693 [DBID]
CCRIS 5836 [DBID]
EINECS 202-198-6 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 357.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 198.3±20.2 °C
Index of Refraction: 1.626
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8263.44
ACD/KOC (pH 5.5): 22156.13
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8263.44
ACD/KOC (pH 7.4): 22156.13
Polar Surface Area: 0 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 187.1±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) =  5.54
    Log Kow (Exper. database match) =  5.72
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-006  (Modified Grain method)
    MP  (exp database):  164 deg C
    BP  (exp database):  357.5 deg C
    Subcooled liquid VP: 8.76E-005 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):  0.1361
       log Kow used: 5.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-005  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.834E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (exp database)
  Log Kaw used:  -2.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3783
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2377  (months      )
   Biowin4 (Primary Survey Model) :   3.0906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1832
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.0117 Pa (8.76E-005 mm Hg)
  Log Koa (Koawin est  ): 8.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  4.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00919 
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.00382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5454 E-12 cm3/molecule-sec
      Half-Life =     6.921 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    83.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.64E+004
      Log Koc:  4.215 

 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 = 4.324 (BCF = 2.111e+004)
       log Kow used: 5.72 (expkow database)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       15.8  hours
    Half-Life from Model Lake :      320.4  hours   (13.35 days)

 Removal In Wastewater Treatment:
    Total removal:              90.53  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.63  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.766           166          1000       
   Water     3.8             1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement