ChemSpider 2D Image | Ethyl 4-[1-(2,4-dimethylphenyl)-1-oxo-2-propanyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate | C20H26O5

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

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID2235687

More details:

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

3-Furancarboxylic acid, 4-[2-(2,4-dimethylphenyl)-1-methyl-2-oxoethyl]tetrahydro-5,5-dimethyl-2-oxo-, ethyl ester [ACD/Index Name]
4-[1-(2,4-Diméthylphényl)-1-oxo-2-propanyl]-5,5-diméthyl-2-oxotétrahydro-3-furanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[1-(2,4-dimethylphenyl)-1-oxo-2-propanyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate [ACD/IUPAC Name]
Ethyl-4-[1-(2,4-dimethylphenyl)-1-oxo-2-propanyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylat [German] [ACD/IUPAC Name]
4-[2-(2,4-dimethylphenyl)-2-keto-1-methyl-ethyl]-2-keto-5,5-dimethyl-tetrahydrofuran-3-carboxylic acid ethyl ester
ethyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxotetrahydrofuran-3-carboxylate
ethyl 4-[2-(2,4-dimethylphenyl)-1-methyl-2-oxoethyl]-5,5-dimethyl-2-oxo-3,4,5-trihydrofuran-3-carboxylate
ethyl 4-[2-(2,4-dimethylphenyl)-1-methyl-2-oxoethyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate

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

A3667/0155427 [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: 484.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 211.0±28.8 °C
Index of Refraction: 1.510
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.19
ACD/KOC (pH 5.5): 1556.22
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.19
ACD/KOC (pH 7.4): 1556.21
Polar Surface Area: 70 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 312.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  10.01
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.102E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8632
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6872
   Biowin6 (MITI Non-Linear Model):   0.4435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9554
 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):  6.21E-005 Pa (4.66E-007 mm Hg)
  Log Koa (Koawin est  ): 11.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.0718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1747 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  839.1
      Log Koc:  2.924 

 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 = 0.997 (BCF = 9.922)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.686E+006  hours   (2.786E+005 days)
    Half-Life from Model Lake : 7.293E+007  hours   (3.039E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00394         10.6         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.533           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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