ChemSpider 2D Image | 3-(4-Bromophenyl)benzoic acid | C13H9BrO2

3-(4-Bromophenyl)benzoic acid

  • Molecular FormulaC13H9BrO2
  • Average mass277.113 Da
  • Monoisotopic mass275.978577 Da
  • ChemSpider ID1236830

More details:

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

[1,1'-Biphenyl]-3-carboxylic acid, 4'-bromo- [ACD/Index Name]
3-(4-Bromophenyl)benzoic acid
4'-Brom-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-Bromo-3-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-Bromobiphenyl-3-carboxylic acid
885951-66-6 [RN]
Acide 4'-bromo-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
MFCD01318398 [MDL number]
[885951-66-6] [RN]
4′-Bromobiphenyl-3-carboxylic acid
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 437.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 218.1±24.0 °C
Index of Refraction: 1.632
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 96.16
ACD/KOC (pH 5.5): 352.86
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 11.62
Polar Surface Area: 37 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 183.4±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-007  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  2.259
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-009  atm-m3/mole
   Group Method:   1.51E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.684E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -6.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.4547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4972
   Biowin6 (MITI Non-Linear Model):   0.3621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3382
 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):  0.00125 Pa (9.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.0612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0798 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1717 E-12 cm3/molecule-sec
      Half-Life =     4.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  886.6
      Log Koc:  2.948 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.455E+005  hours   (2.689E+004 days)
    Half-Life from Model Lake : 7.042E+006  hours   (2.934E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0112          118          1000       
   Water     9.96            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8               8.1e+003     0          
     Persistence Time: 1.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement