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ChemSpider 2D Image | Ethyl 3-oxo-4-phenylbutanoate | C12H14O3

Ethyl 3-oxo-4-phenylbutanoate

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID196373

More details:

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

3-Oxo-4-phénylbutanoate d'éthyle [French] [ACD/IUPAC Name]
3-oxo-4-phenyl-butyric acid ethyl ester
718-08-1 [RN]
Benzenebutanoic acid, β-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-oxo-4-phenylbutanoate [ACD/IUPAC Name]
Ethyl-3-oxo-4-phenylbutanoat [German] [ACD/IUPAC Name]
??? benzenebutanoic acid, ??-oxo-, ethyl ester
[718-08-1] [RN]
39533-43-2 [RN]
3-Oxo-4-phenylbutyric acid ethyl ester
More...

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

CCRIS 4693 [DBID]
NSC15691 [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: 290.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 123.9±20.4 °C
    Index of Refraction: 1.506
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.75
    ACD/KOC (pH 5.5): 375.59
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.73
    ACD/KOC (pH 7.4): 375.29
    Polar Surface Area: 43 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 188.9±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000828  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  2109
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1107.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8083  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6447
   Biowin6 (MITI Non-Linear Model):   0.7696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2077
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 7.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4244 E-12 cm3/molecule-sec
      Half-Life =     1.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.47
      Log Koc:  1.906 

 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 = 0.458 (BCF = 2.874)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.673E+004  hours   (2781 days)
    Half-Life from Model Lake : 7.281E+005  hours   (3.034E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.242           34.6         1000       
   Water     29.8            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 618 hr

    Click to predict properties on the Chemicalize site


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