ChemSpider 2D Image | Ethyl 2-(ethoxymethylene)acetoacetate | C9H14O4

Ethyl 2-(ethoxymethylene)acetoacetate

  • Molecular FormulaC9H14O4
  • Average mass186.205 Da
  • Monoisotopic mass186.089203 Da
  • ChemSpider ID88210

More details:






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

Ethyl 2-(ethoxymethylene)acetoacetate
2-(Éthoxyméthylène)-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
2-(Ethoxymethylene)-3-oxobutanoic acid ethyl ester
223-259-3 [EINECS]
2-acetyl-3-ethoxyacrylic acid ethyl ester
Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-(ethoxymethylene)-3-oxobutanoate [ACD/IUPAC Name]
Ethyl-2-(ethoxymethylen)-3-oxobutanoat [German] [ACD/IUPAC Name]
3788-94-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 268.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 113.7±24.6 °C
Index of Refraction: 1.445
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 72.51
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.79
ACD/KOC (pH 7.4): 72.51
Polar Surface Area: 53 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 177.5±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.874e+004
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.6368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8967  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7274
   Biowin6 (MITI Non-Linear Model):   0.7804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0985
 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):  3.89 Pa (0.0292 mm Hg)
  Log Koa (Koawin est  ): 6.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-007 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-005 
       Mackay model           :  6.16E-005 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5226 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.949 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.362500 E-17 cm3/molecule-sec
      Half-Life =     0.485 Days (at 7E11 mol/cm3)
      Half-Life =     11.642 Hrs
   Fraction sorbed to airborne particulates (phi): 4.47E-005 (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 :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+005  hours   (5193 days)
    Half-Life from Model Lake :  1.36E+006  hours   (5.666E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.116           3.92         1000       
   Water     40.2            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0745          3.24e+003    0          
     Persistence Time: 508 hr




                    

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