ChemSpider 2D Image | Ethyl 4-Methoxycarbonylbenzoylacetate | C13H14O5

Ethyl 4-Methoxycarbonylbenzoylacetate

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID2015235

More details:

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

155877-84-2 [RN]
4-(3-Éthoxy-3-oxopropanoyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(methoxycarbonyl)-β-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-Methoxycarbonylbenzoylacetate
Methyl 4-(3-ethoxy-3-oxopropanoyl)benzoate [ACD/IUPAC Name]
Methyl-4-(3-ethoxy-3-oxopropanoyl)benzoat [German] [ACD/IUPAC Name]
22027-52-7 [RN]
4-(methoxycarbonyl)-b-oxo-benzenepropanoic acid ethyl ester
79322-76-2 [RN]
Benzenepropanoic acid, 4-(methoxycarbonyl)-β-oxo-, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02558963 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 363.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 160.4±22.4 °C
    Index of Refraction: 1.513
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.11
    ACD/KOC (pH 5.5): 308.81
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.79
    ACD/KOC (pH 7.4): 304.10
    Polar Surface Area: 70 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 211.9±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000521  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1140
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6086.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -8.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9836
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9041  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9054
   Biowin6 (MITI Non-Linear Model):   0.9172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2990
 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):  0.0695 Pa (0.000521 mm Hg)
  Log Koa (Koawin est  ): 9.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E-005 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00156 
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.0768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4896 E-12 cm3/molecule-sec
      Half-Life =     4.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.87
      Log Koc:  1.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.267E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.656  days   
  Kb Half-Life at pH 7:      86.562  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.354 (BCF = 0.4428)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.631E+006  hours   (1.93E+005 days)
    Half-Life from Model Lake : 5.052E+007  hours   (2.105E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00416         103          1000       
   Water     28.6            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 656 hr

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