ChemSpider 2D Image | Ethyl 2-formyl-3-oxopropanoate | C6H8O4

Ethyl 2-formyl-3-oxopropanoate

  • Molecular FormulaC6H8O4
  • Average mass144.125 Da
  • Monoisotopic mass144.042252 Da
  • ChemSpider ID9205129

More details:

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

2-Formyl-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-formyl-3-oxopropanoate [ACD/IUPAC Name]
Ethyl-2-formyl-3-oxopropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-formyl-3-oxo-, ethyl ester [ACD/Index Name]
2-Formyl-3-oxo-propanoic acid ethyl ester
80370-42-9 [RN]
Ethyl 2-formyl 3-oxopropanoate
Ethyl 2-formyl-3-oxopropanoate; Ethyl 2-formyl-3-oxopropionate
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [203007]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203007]
      R22,R36/37/38 SynQuest 2129-1-47
      S23,S24/25,S26,S36/37/39,S45 SynQuest 2129-1-47

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

Density: 1.1±0.1 g/cm3
Boiling Point: 181.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 67.4±26.0 °C
Index of Refraction: 1.421
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 126.1±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.62e+005
       log Kow used: -1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -8.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4224
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0655  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2620  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4490
   Biowin6 (MITI Non-Linear Model):   0.9987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0336
 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):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 6.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  1.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  0.00015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.6484 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-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 :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.568E+006  hours   (1.487E+005 days)
    Half-Life from Model Lake : 3.892E+007  hours   (1.622E+006 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       0.00456         1.92         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr


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