ChemSpider 2D Image | 4'-(Bromomethyl)-2-biphenylcarboxylic acid | C14H11BrO2

4'-(Bromomethyl)-2-biphenylcarboxylic acid

  • Molecular FormulaC14H11BrO2
  • Average mass291.140 Da
  • Monoisotopic mass289.994232 Da
  • ChemSpider ID7971809

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-(bromomethyl)- [ACD/Index Name]
150766-86-2 [RN]
4'-(Brommethyl)-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-(Bromomethyl)-2-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-(Bromomethyl)biphenyl-2-carboxylic acid
Acide 4'-(bromométhyl)-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
[150766-86-2] [RN]
125552-89-8 [RN]
2-[4-(bromomethyl)phenyl]benzoic acid
4'-(Bromomethyl)-[1,1'-biphenyl]-2-carboxylic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 410.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 201.8±25.4 °C
    Index of Refraction: 1.635
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 24.47
    ACD/KOC (pH 5.5): 114.45
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 1.13
    ACD/KOC (pH 7.4): 5.28
    Polar Surface Area: 37 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 53.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  3.674
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9773 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.0412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3297
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6900
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.0877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2349 E-12 cm3/molecule-sec
      Half-Life =     2.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1749
      Log Koc:  3.243 

 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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.425E+005  hours   (3.927E+004 days)
    Half-Life from Model Lake : 1.028E+007  hours   (4.284E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00969         60.6         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.93            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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