ChemSpider 2D Image | Methyl 4-methoxycarbonylbenzoylacetate | C12H12O5

Methyl 4-methoxycarbonylbenzoylacetate

  • Molecular FormulaC12H12O5
  • Average mass236.221 Da
  • Monoisotopic mass236.068466 Da
  • ChemSpider ID3089096

More details:

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

4-(3-Méthoxy-3-oxopropanoyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(methoxycarbonyl)-β-oxo-, methyl ester [ACD/Index Name]
Methyl 4-(3-methoxy-3-oxopropanoyl)benzoate [ACD/IUPAC Name]
Methyl 4-methoxycarbonylbenzoylacetate
Methyl-4-(3-methoxy-3-oxopropanoyl)benzoat [German] [ACD/IUPAC Name]
[125369-26-8] [RN]
125369-26-8 [RN]
22027-52-7 [RN]
4-(methoxycarbonyl)-β-oxobenzenepropanoic acid methyl ester
4-?(methoxycarbonyl)?-??-?oxo-?benzenepropanoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00800637 [DBID]
ZINC00153977 [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: 350.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 154.8±22.4 °C
Index of Refraction: 1.517
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.36
ACD/KOC (pH 5.5): 198.16
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.18
ACD/KOC (pH 7.4): 194.99
Polar Surface Area: 70 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 195.4±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3576
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.387E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9903
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8977
   Biowin6 (MITI Non-Linear Model):   0.9153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2730
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.000449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.0347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0455 E-12 cm3/molecule-sec
      Half-Life =    10.231 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.32
      Log Koc:  1.054 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.584E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.370  days   
  Kb Half-Life at pH 7:      83.702  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.732 (BCF = 0.1854)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.999E+006  hours   (2.5E+005 days)
    Half-Life from Model Lake : 6.545E+007  hours   (2.727E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00334         246          1000       
   Water     34.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 612 hr

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