ChemSpider 2D Image | 4'-tert-Butylbiphenyl-2-carboxylic acid | C17H18O2

4'-tert-Butylbiphenyl-2-carboxylic acid

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID11853480

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-(1,1-dimethylethyl)- [ACD/Index Name]
4'-(2-Methyl-2-propanyl)-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-(2-Methyl-2-propanyl)-2-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-(tert-Butyl)-[1,1'-biphenyl]-2-carboxylic acid
4'-tert-butyl-1,1'-biphenyl-2-carboxylic acid
4'-tert-Butylbiphenyl-2-carboxylic acid
84392-26-7 [RN]
Acide 4'-(2-méthyl-2-propanyl)-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
[84392-26-7] [RN]
2-(4-T-BUTYLPHENYL)BENZOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 371.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 177.5±13.9 °C
    Index of Refraction: 1.565
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 123.32
    ACD/KOC (pH 5.5): 384.64
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 4.98
    ACD/KOC (pH 7.4): 15.54
    Polar Surface Area: 37 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 233.9±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-007  (Modified Grain method)
    Subcooled liquid VP: 7.44E-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):  0.8025
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95453 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 :   2.15E-008  atm-m3/mole
   Group Method:   7.92E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -6.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6194
   Biowin2 (Non-Linear Model)     :   0.5241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.2782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2347
 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):  0.000992 Pa (7.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.0453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0985 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3398 E-12 cm3/molecule-sec
      Half-Life =     1.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3988
      Log Koc:  3.601 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.179E+005  hours   (4912 days)
    Half-Life from Model Lake : 1.286E+006  hours   (5.359E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.0462          40.5         1000       
   Water     7.21            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  25.8            8.1e+003     0          
     Persistence Time: 2.35e+003 hr

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