ChemSpider 2D Image | ethyl 3-(3-biphenyl)-3-oxopropanoate | C17H16O3

ethyl 3-(3-biphenyl)-3-oxopropanoate

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID2037469

More details:

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

[1,1'-Biphenyl]-3-propanoic acid, β-oxo-, ethyl ester [ACD/Index Name]
3-(3-Biphénylyl)-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
3-Biphenyl-3-yl-3-oxo-propionic acid ethyl ester
677326-79-3 [RN]
ethyl 3-(3-biphenyl)-3-oxopropanoate
Ethyl 3-(3-biphenylyl)-3-oxopropanoate [ACD/IUPAC Name]
Ethyl 3-(biphenyl-3-yl)-3-oxopropanoate
Ethyl-3-(3-biphenylyl)-3-oxopropanoat [German] [ACD/IUPAC Name]
3-Biphenyl-3-yl-3-oxopropionic acid ethyl ester
ethyl 3-oxo-3-(3-phenylphenyl)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02575930 [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: 410.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 181.2±24.0 °C
    Index of Refraction: 1.553
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 396.41
    ACD/KOC (pH 5.5): 2519.72
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 395.21
    ACD/KOC (pH 7.4): 2512.06
    Polar Surface Area: 43 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 239.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  20.35
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.445 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.960E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -7.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9289
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5486
   Biowin6 (MITI Non-Linear Model):   0.5048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0522
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.00745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.373 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6940 E-12 cm3/molecule-sec
      Half-Life =     1.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1682
      Log Koc:  3.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.131 (BCF = 13.53)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.03E+005  hours   (1.679E+004 days)
    Half-Life from Model Lake : 4.396E+006  hours   (1.832E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0185          38.4         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.794           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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