ChemSpider 2D Image | Ethyl (2E)-4-oxo-2-butenoate | C6H8O3

Ethyl (2E)-4-oxo-2-butenoate

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID5382498

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Oxo-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2960-66-9 [RN]
2-Butenoic acid, 4-oxo-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-4-oxo-2-butenoate [ACD/IUPAC Name]
Ethyl (2E)-4-oxobut-2-enoate
Ethyl-(2E)-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
(E)-Ethyl 4-oxobut-2-enoate
[2960-66-9] [RN]
2-Butenoic acid, 4-oxo-, ethyl ester [ACD/Index Name]
4-Thiazolemethanol,2-(4-nitrophenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02560108 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 199.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 78.6±22.7 °C
Index of Refraction: 1.436
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.30
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.30
Polar Surface Area: 43 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 122.0±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.665  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9454
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8275e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-008  atm-m3/mole
   Group Method:   7.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -5.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1454
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0786  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0885  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1483
   Biowin6 (MITI Non-Linear Model):   0.9893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9299
 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):  80.8 Pa (0.606 mm Hg)
  Log Koa (Koawin est  ): 6.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-008 
       Octanol/air (Koa) model:  1.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-006 
       Mackay model           :  2.97E-006 
       Octanol/air (Koa) model:  9.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2513 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.1557 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.083 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.907 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.014000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    81.857 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    40.929 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.543
      Log Koc:  0.405 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.028E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.562  days   
  Kb Half-Life at pH 7:       1.083  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.197 (BCF = 1.575)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.766E+004  hours   (3653 days)
    Half-Life from Model Lake : 9.564E+005  hours   (3.985E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.146           10.1         1000       
   Water     34.1            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 573 hr

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