ChemSpider 2D Image | Ethyl 4-[1-(4-methoxyphenyl)-1-oxo-2-propanyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate | C19H24O6

Ethyl 4-[1-(4-methoxyphenyl)-1-oxo-2-propanyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate

  • Molecular FormulaC19H24O6
  • Average mass348.390 Da
  • Monoisotopic mass348.157288 Da
  • ChemSpider ID2228949

More details:

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

3-Furancarboxylic acid, tetrahydro-4-[2-(4-methoxyphenyl)-1-methyl-2-oxoethyl]-5,5-dimethyl-2-oxo-, ethyl ester [ACD/Index Name]
4-[1-(4-Méthoxyphényl)-1-oxo-2-propanyl]-5,5-diméthyl-2-oxotétrahydro-3-furanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[1-(4-methoxyphenyl)-1-oxo-2-propanyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate [ACD/IUPAC Name]
Ethyl-4-[1-(4-methoxyphenyl)-1-oxo-2-propanyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylat [German] [ACD/IUPAC Name]
847453-70-7 [RN]
ethyl 4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
ethyl 4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxotetrahydrofuran-3-carboxylate
ethyl 4-[2-(4-methoxyphenyl)-1-methyl-2-oxoethyl]-5,5-dimethyl-2-oxo-3,4,5-trihydrofuran-3-carboxylate
ethyl 4-[2-(4-methoxyphenyl)-1-methyl-2-oxoethyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate

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

A3439/0146003 [DBID]
MLS000097216 [DBID]
SMR000076823 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 502.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 220.1±27.4 °C
Index of Refraction: 1.507
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.67
ACD/KOC (pH 5.5): 602.23
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.67
ACD/KOC (pH 7.4): 602.23
Polar Surface Area: 79 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 304.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 4.54E-007 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):  71.47
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.403E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -9.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8849
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8023
   Biowin6 (MITI Non-Linear Model):   0.6373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2089
 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):  6.05E-005 Pa (4.54E-007 mm Hg)
  Log Koa (Koawin est  ): 11.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2214 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.1
      Log Koc:  2.348 

 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 = 0.216 (BCF = 1.645)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+008  hours   (5.735E+006 days)
    Half-Life from Model Lake : 1.501E+009  hours   (6.256E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000231        7.97         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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