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ChemSpider 2D Image | Ethyl 5-acetoxy-2,5-dimethyl-4-oxo-4,5-dihydro-3-furancarboxylate | C11H14O6

Ethyl 5-acetoxy-2,5-dimethyl-4-oxo-4,5-dihydro-3-furancarboxylate

  • Molecular FormulaC11H14O6
  • Average mass242.225 Da
  • Monoisotopic mass242.079041 Da
  • ChemSpider ID299978

More details:






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

3-Furancarboxylic acid, 5-(acetyloxy)-4,5-dihydro-2,5-dimethyl-4-oxo-, ethyl ester [ACD/Index Name]
5-Acétoxy-2,5-diméthyl-4-oxo-4,5-dihydro-3-furanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-acetoxy-2,5-dimethyl-4-oxo-4,5-dihydro-3-furancarboxylate [ACD/IUPAC Name]
Ethyl-5-acetoxy-2,5-dimethyl-4-oxo-4,5-dihydro-3-furancarboxylat [German] [ACD/IUPAC Name]
53252-54-3 [RN]
Ethyl 5-(acetyloxy)-2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-carboxylate
Ethyl 5-acetoxy-2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-carboxylate
ETHYL 5-ACETYLOXY-2,5-DIMETHYL-4-OXO-FURAN-3-CARBOXYLATE

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

NSC360671 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 325.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 141.9±27.9 °C
Index of Refraction: 1.485
Molar Refractivity: 56.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 78.51
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 78.51
Polar Surface Area: 79 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 195.1±5.0 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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000682  (Modified Grain method)
    Subcooled liquid VP: 0.00138 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):  6322
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36893 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -8.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4561
   Biowin2 (Non-Linear Model)     :   0.8931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7708  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9169
   Biowin6 (MITI Non-Linear Model):   0.8867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0959
 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):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 9.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  0.000561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4152 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.805E-002  L/mol-sec
  Kb Half-Life at pH 8:     166.936  days   
  Kb Half-Life at pH 7:       4.570  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+007  hours   (6.756E+005 days)
    Half-Life from Model Lake : 1.769E+008  hours   (7.37E+006 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       0.000751        2.55         1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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