ChemSpider 2D Image | Ethyl 4-(4-biphenylyl)-4-oxobutanoate | C18H18O3

Ethyl 4-(4-biphenylyl)-4-oxobutanoate

  • Molecular FormulaC18H18O3
  • Average mass282.334 Da
  • Monoisotopic mass282.125580 Da
  • ChemSpider ID13988175

More details:

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

[1,1'-Biphenyl]-4-butanoic acid, γ-oxo-, ethyl ester [ACD/Index Name]
4-(4-Biphénylyl)-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(4-biphenylyl)-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-(4-biphenylyl)-4-oxobutanoat [German] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-butanoic acid, γ-oxo-, ethyl ester
1230-54-2 [RN]
97%
Ethyl 4-([1,1'-biphenyl]-4-yl)-4-oxobutanoate
Ethyl 4-(4-biphenyl)-4-oxobutyrate
Ethyl 4-oxo-4-(4-phenylphenyl)butanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2281 (estimated with error: 89) NIST Spectra mainlib_372923

    • Retention Index (Linear):

      2575 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 1230542; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 438.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 193.5±24.0 °C
Index of Refraction: 1.548
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 578.93
ACD/KOC (pH 5.5): 3304.39
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 578.93
ACD/KOC (pH 7.4): 3304.39
Polar Surface Area: 43 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 255.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-007  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  6.444
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-009  atm-m3/mole
   Group Method:   6.43E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.756E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -6.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9222
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5563
   Biowin6 (MITI Non-Linear Model):   0.5109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0262
 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):  0.000927 Pa (6.95E-006 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1277 E-12 cm3/molecule-sec
      Half-Life =     1.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3103
      Log Koc:  3.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.510 (BCF = 32.32)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.53E+006  hours   (6.375E+004 days)
    Half-Life from Model Lake : 1.669E+007  hours   (6.955E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00524         25.3         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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