ChemSpider 2D Image | METHYL 2,4-DIOXO-4-PHENYLBUTANOATE | C11H10O4

METHYL 2,4-DIOXO-4-PHENYLBUTANOATE

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID272377

More details:

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

2,4-Dioxo-4-phénylbutanoate de méthyle [French] [ACD/IUPAC Name]
20577-73-5 [RN]
Benzenebutanoic acid, α,γ-dioxo-, methyl ester [ACD/Index Name]
METHYL 2,4-DIOXO-4-PHENYLBUTANOATE [ACD/IUPAC Name]
Methyl-2,4-dioxo-4-phenylbutanoat [German] [ACD/IUPAC Name]
MFCD00225528 [MDL number]
[20577-73-5] [RN]
2,4-dioxo-4-phenylbutanoic acid methyl ester
2,4-Dioxo-4-phenyl-butyric acid methyl ester
383127-30-8 [RN]
More...

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

AIDS195943 [DBID]
AIDS-195943 [DBID]
CCRIS 4693 [DBID]
NSC208703 [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: 335.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 149.0±23.2 °C
    Index of Refraction: 1.520
    Molar Refractivity: 52.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.23
    ACD/KOC (pH 5.5): 89.63
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.51
    Polar Surface Area: 60 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 171.1±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000233  (Modified Grain method)
    Subcooled liquid VP: 0.000968 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):  5.106e+004
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -8.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9585
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6511
   Biowin6 (MITI Non-Linear Model):   0.7114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3035
 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):  0.129 Pa (0.000968 mm Hg)
  Log Koa (Koawin est  ): 8.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  4.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000839 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.0039 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5204 E-12 cm3/molecule-sec
      Half-Life =     4.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.04E+006  hours   (3.767E+005 days)
    Half-Life from Model Lake : 9.862E+007  hours   (4.109E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00218         102          1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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