ChemSpider 2D Image | Isopropyl 3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)-2,5-dihydro-2-furancarboxylate | C13H16O7

Isopropyl 3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)-2,5-dihydro-2-furancarboxylate

  • Molecular FormulaC13H16O7
  • Average mass284.262 Da
  • Monoisotopic mass284.089600 Da
  • ChemSpider ID17333800

More details:

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

1-Methylethyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furancarboxylate
286-452-1 [EINECS]
2-Furancarboxylic acid, 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-, 1-methylethyl ester [ACD/Index Name]
3-Acétyl-4-hydroxy-5-oxo-2-(2-oxopropyl)-2,5-dihydro-2-furanecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
85237-89-4 [RN]
Isopropyl 3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)-2,5-dihydro-2-furancarboxylate [ACD/IUPAC Name]
Isopropyl-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)-2,5-dihydro-2-furancarboxylat [German] [ACD/IUPAC Name]
1-methylethyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
ISOPROPYL 3-ACETYL-4-HYDROXY-5-OXO-2-(2-OXOPROPYL)FURAN-2-CARBOXYLATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.8±6.0 kJ/mol
Flash Point: 178.0±22.2 °C
Index of Refraction: 1.515
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.95
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 214.4±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) =  -1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  2.127e+005
       log Kow used: -1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.34  (KowWin est)
  Log Kaw used:  -10.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9490
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8271  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0185
   Biowin6 (MITI Non-Linear Model):   0.9364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2636
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 9.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.00041 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.0318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2942 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.266 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec
      Half-Life =     2.425 Days (at 7E11 mol/cm3)
      Half-Life =     58.209 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+009  hours   (6.148E+007 days)
    Half-Life from Model Lake :  1.61E+010  hours   (6.707E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00103         5.87         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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