ChemSpider 2D Image | Methyl 4-(4-methylphenyl)-2,4-dioxobutanoate | C12H12O4

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

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID272379

More details:

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

39757-29-4 [RN]
4-(4-Méthylphényl)-2,4-dioxobutanoate de méthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-methyl-α,γ-dioxo-, methyl ester [ACD/Index Name]
Methyl 4-(4-methylphenyl)-2,4-dioxobutanoate [ACD/IUPAC Name]
Methyl-4-(4-methylphenyl)-2,4-dioxobutanoat [German] [ACD/IUPAC Name]
MFCD00220250 [MDL number]
2,4-Dioxo-4-p-tolylbutyric acid methyl ester
2,4-Dioxo-4-p-tolyl-butyric acid methyl ester
AC1L7C8K
AC1Q41N0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC208705 [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: 357.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 158.7±23.2 °C
    Index of Refraction: 1.518
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 9.88
    ACD/KOC (pH 5.5): 170.70
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.16
    Polar Surface Area: 60 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 187.4±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000471 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):  1.469e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6092.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8784
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7554  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6426
   Biowin6 (MITI Non-Linear Model):   0.6647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1910
 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):  0.0628 Pa (0.000471 mm Hg)
  Log Koa (Koawin est  ): 8.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-005 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5192 E-12 cm3/molecule-sec
      Half-Life =     1.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.436E+006  hours   (3.515E+005 days)
    Half-Life from Model Lake : 9.202E+007  hours   (3.834E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00239         46.5         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr

    Click to predict properties on the Chemicalize site


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