ChemSpider 2D Image | (2E)-4-Oxo-2-pentenoic acid | C5H6O3

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

  • Molecular FormulaC5H6O3
  • Average mass114.099 Da
  • Monoisotopic mass114.031693 Da
  • ChemSpider ID4515976
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-Oxo-2-pentenoic acid [ACD/IUPAC Name]
(2E)-4-Oxo-2-pentensäure [German] [ACD/IUPAC Name]
(2E)-4-Oxopent-2-enoic acid
(E)-4-Oxo-pent-2-enoic acid
2-Pentenoic acid, 4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-oxo-2-penténoïque [French] [ACD/IUPAC Name]
(E)-3-acetylpropenoic acid
(E)-4-oxopent-2-enoic acid
[4743-82-2] [RN]
2833-21-8 [RN]
More...

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

BRN 1745249 [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: 269.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 55.9±6.0 kJ/mol
Flash Point: 131.2±19.1 °C
Index of Refraction: 1.469
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 96.4±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0489  (Modified Grain method)
    Subcooled liquid VP: 0.0676 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):  7.922e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.67e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67767 mg/L
    Wat Sol (Exper. database match) =  66700.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   9.96E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.267E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7727
   Biowin2 (Non-Linear Model)     :   0.8290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2891  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6844
   Biowin6 (MITI Non-Linear Model):   0.7818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4043
 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):  9.01 Pa (0.0676 mm Hg)
  Log Koa (Koawin est  ): 8.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  0.0158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3880 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  20.7820 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.980 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    6.176 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.236250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.851 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.425 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.93E-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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.279E+007  hours   (2.616E+006 days)
    Half-Life from Model Lake :  6.85E+008  hours   (2.854E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000345        12.5         1000       
   Water     32.9            208          1000       
   Soil      67              416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 393 hr




                    

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