ChemSpider 2D Image | (2E)-4-Oxo-2-butenoic acid | C4H4O3

(2E)-4-Oxo-2-butenoic acid

  • Molecular FormulaC4H4O3
  • Average mass100.073 Da
  • Monoisotopic mass100.016045 Da
  • ChemSpider ID4473985

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-Oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-4-OXOBUT-2-ENOIC ACID
??-formylacrylic acid
1575-59-3 [RN]
2-Butenoic acid, 4-oxo- [ACD/Index Name]
2-Butenoic acid, 4-oxo-, (E)-
3-formylacrylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ghl.PDMitscherleg0.711 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 271.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 132.1±19.1 °C
Index of Refraction: 1.471
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 80.1±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0883  (Modified Grain method)
    Subcooled liquid VP: 0.1 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):  1.353e+005
       log Kow used: 0.39 (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:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-010  atm-m3/mole
   Group Method:   1.41E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.593E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0572
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3649  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2856  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0194
   Biowin6 (MITI Non-Linear Model):   0.9727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9984
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 8.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  8.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  0.00702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1096 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.0140 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.131 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): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.154E+007  hours   (1.731E+006 days)
    Half-Life from Model Lake : 4.531E+008  hours   (1.888E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000492        10.6         1000       
   Water     33.5            208          1000       
   Soil      66.5            416          1000       
   Sediment  0.0592          1.87e+003    0          
     Persistence Time: 391 hr

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