ChemSpider 2D Image | 8-(4-Biphenylyl)-8-oxooctanoic acid | C20H22O3

8-(4-Biphenylyl)-8-oxooctanoic acid

  • Molecular FormulaC20H22O3
  • Average mass310.387 Da
  • Monoisotopic mass310.156891 Da
  • ChemSpider ID9144136

More details:






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

[1,1'-Biphenyl]-4-octanoic acid, η-oxo- [ACD/Index Name]
362669-53-2 [RN]
8-(4-Biphenylyl)-8-oxooctanoic acid [ACD/IUPAC Name]
8-(4-Biphenylyl)-8-oxooctansäure [German] [ACD/IUPAC Name]
Acide 8-(4-biphénylyl)-8-oxooctanoïque [French] [ACD/IUPAC Name]
7-(4-Biphenyl)carbonylheptanoic acid
8-([1,1'-Biphenyl]-4-yl)-8-oxooctanoic acid
8-(4-Biphenyl)-8-oxooctanoic acid
8-{[1,1'-BIPHENYL]-4-YL}-8-OXOOCTANOIC ACID
8-oxo-8-(4-phenylphenyl)octanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 510.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 276.7±21.9 °C
Index of Refraction: 1.558
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 154.98
ACD/KOC (pH 5.5): 757.65
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 12.12
Polar Surface Area: 54 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 279.9±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-007 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):  1.065
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1417 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 :   2.31E-011  atm-m3/mole
   Group Method:   4.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.779E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -9.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8074
   Biowin2 (Non-Linear Model)     :   0.6434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8774  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4581
   Biowin6 (MITI Non-Linear Model):   0.3081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1462
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 14.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  36.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4380 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3639
      Log Koc:  3.561 

 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: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.163E+008  hours   (9.01E+006 days)
    Half-Life from Model Lake : 2.359E+009  hours   (9.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000602        14.7         1000       
   Water     11.8            360          1000       
   Soil      69.7            720          1000       
   Sediment  18.5            3.24e+003    0          
     Persistence Time: 944 hr




                    

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