ChemSpider 2D Image | 4'-Butyl-4-biphenylcarboxylic acid | C17H18O2

4'-Butyl-4-biphenylcarboxylic acid

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID2038064

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 4'-butyl- [ACD/Index Name]
4'-Butyl-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-Butyl-4-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-Butylbiphenyl-4-carboxylic acid
Acide 4'-butyl-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-carboxylicacid, 4'-butyl-
[59662-46-3] [RN]
3,3',4,4'-Biphenyltetracarboxylic dianhydride
4-(4-butylphenyl)benzoic acid
4-(4-Butylphenyl)benzoic Acid (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00154439 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 413.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 192.9±20.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 76.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 495.09
    ACD/KOC (pH 5.5): 1264.86
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 13.40
    ACD/KOC (pH 7.4): 34.23
    Polar Surface Area: 37 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 233.1±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  0.3289
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085578 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:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -6.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9664
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9485  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4418
   Biowin6 (MITI Non-Linear Model):   0.3415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1289
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7791 E-12 cm3/molecule-sec
      Half-Life =     1.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5827
      Log Koc:  3.765 

 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: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.781E+004  hours   (3242 days)
    Half-Life from Model Lake :  8.49E+005  hours   (3.537E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.147           26.3         1000       
   Water     8.46            360          1000       
   Soil      55.4            720          1000       
   Sediment  36              3.24e+003    0          
     Persistence Time: 1.09e+003 hr

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