ChemSpider 2D Image | Ethyl 4-(2-methylphenyl)-2,4-dioxobutanoate | C13H14O4

Ethyl 4-(2-methylphenyl)-2,4-dioxobutanoate

  • Molecular FormulaC13H14O4
  • Average mass234.248 Da
  • Monoisotopic mass234.089203 Da
  • ChemSpider ID12951334

More details:

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

4-(2-Méthylphényl)-2,4-dioxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 2-methyl-α,γ-dioxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(2-methylphenyl)-2,4-dioxobutanoate [ACD/IUPAC Name]
Ethyl-4-(2-methylphenyl)-2,4-dioxobutanoat [German] [ACD/IUPAC Name]
741286-44-2 [RN]
atoms 17 bonds 17
Benzenebutanoic acid, 2-Methyl-α,γ-dioxo-, ethyl est
Benzenebutanoic acid, 2-methyl-α,γ-dioxo-, ethyl ester
ethyl 2,4-dioxo-4-(o-tolyl)butanoate
ethyl 2,4-dioxo-4-o-tolylbutanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 364.0±25.0 °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: 161.0±23.2 °C
    Index of Refraction: 1.515
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.07
    ACD/KOC (pH 5.5): 272.13
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 1.38
    ACD/KOC (pH 7.4): 19.65
    Polar Surface Area: 60 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 203.9±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  4703
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8717
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6503
   Biowin6 (MITI Non-Linear Model):   0.6701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1650
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 9.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.000367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9633 E-12 cm3/molecule-sec
      Half-Life =     1.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.21
      Log Koc:  1.260 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.589E+006  hours   (2.745E+005 days)
    Half-Life from Model Lake : 7.188E+007  hours   (2.995E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00179         36.9         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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