ChemSpider 2D Image | Methyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate | C13H16O6

Methyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate

  • Molecular FormulaC13H16O6
  • Average mass268.263 Da
  • Monoisotopic mass268.094696 Da
  • ChemSpider ID2041026

More details:

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

3-Oxo-3-(2,3,4-triméthoxyphényl)propanoate de méthyle [French] [ACD/IUPAC Name]
886495-84-7 [RN]
Benzenepropanoic acid, 2,3,4-trimethoxy-β-oxo-, methyl ester [ACD/Index Name]
Methyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate [ACD/IUPAC Name]
Methyl-3-oxo-3-(2,3,4-trimethoxyphenyl)propanoat [German] [ACD/IUPAC Name]
3-Oxo-3-(2,3,4-trimethoxyphenyl)propionic acid
3-Oxo-3-(2,3,4-trimethoxyphenyl)propionic acid methyl ester
MFCD03424789

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

ZINC02575889 [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: 362.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 158.8±26.5 °C
    Index of Refraction: 1.499
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.03
    ACD/KOC (pH 5.5): 168.15
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.03
    ACD/KOC (pH 7.4): 168.12
    Polar Surface Area: 71 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 229.5±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  4490
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1563.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -9.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1966
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8988  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0287
   Biowin6 (MITI Non-Linear Model):   0.9414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6669
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 10.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.00668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9315 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.73
      Log Koc:  1.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+008  hours   (8.273E+006 days)
    Half-Life from Model Lake : 2.166E+009  hours   (9.025E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.51e-005       1.35         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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