ChemSpider 2D Image | Ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxo-2-propanyl]-2-oxotetrahydro-3-furancarboxylate | C19H24O5

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

  • Molecular FormulaC19H24O5
  • Average mass332.391 Da
  • Monoisotopic mass332.162384 Da
  • ChemSpider ID4206944

More details:

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

3-Furancarboxylic acid, tetrahydro-5,5-dimethyl-4-[1-methyl-2-(4-methylphenyl)-2-oxoethyl]-2-oxo-, ethyl ester [ACD/Index Name]
5,5-Dimethyl-4-(1-methyl-2-oxo-2-p-tolyl-ethyl)-2-oxo-tetrahydro-furan-3-carboxylic acid ethyl ester
5,5-Diméthyl-4-[1-(4-méthylphényl)-1-oxo-2-propanyl]-2-oxotétrahydro-3-furanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxo-2-propanyl]-2-oxotetrahydro-3-furancarboxylate [ACD/IUPAC Name]
Ethyl-5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxo-2-propanyl]-2-oxotetrahydro-3-furancarboxylat [German] [ACD/IUPAC Name]
2-keto-4-[2-keto-1-methyl-2-(p-tolyl)ethyl]-5,5-dimethyl-tetrahydrofuran-3-carboxylic acid ethyl ester
847453-67-2 [RN]
ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate
ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxotetrahydrofuran-3-carboxylate
ethyl 5,5-dimethyl-4-[1-methyl-2-(4-methylphenyl)-2-oxoethyl]-2-oxo-3,4,5-trihydrofuran-3-carboxylate

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

A3601/0152575 [DBID]
MLS000557977 [DBID]
SMR000148693 [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: 472.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 206.6±26.0 °C
Index of Refraction: 1.510
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.95
ACD/KOC (pH 5.5): 912.75
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.95
ACD/KOC (pH 7.4): 912.75
Polar Surface Area: 70 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 296.6±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  35.63
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.572E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -8.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8152
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6957
   Biowin6 (MITI Non-Linear Model):   0.4977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6791
 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):  0.00012 Pa (9.02E-007 mm Hg)
  Log Koa (Koawin est  ): 10.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.0228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5651 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.5
      Log Koc:  2.705 

 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 = 0.575 (BCF = 3.76)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.212E+006  hours   (3.005E+005 days)
    Half-Life from Model Lake : 7.868E+007  hours   (3.278E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0025          15.5         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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