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ChemSpider 2D Image | 2-Oxo-4-pentenoate | C5H5O3

2-Oxo-4-pentenoate

  • Molecular FormulaC5H5O3
  • Average mass113.092 Da
  • Monoisotopic mass113.024422 Da
  • ChemSpider ID7822120

  • Charge - Charge

More details:

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

2-keto-4-pentenoate
2-Oxo-4-pentenoat [German] [ACD/IUPAC Name]
2-Oxo-4-pentenoate [ACD/IUPAC Name]
2-Oxo-4-penténoate [French] [ACD/IUPAC Name]
4-Pentenoic acid, 2-oxo-, ion(1-) [ACD/Index Name]
2-oxopent-4-enoate
2-oxopent-4-enoate*2-keto-4-pentenoate*oxopent-4-enoate*2-keto-4-pentenoic acid*2-ketopent-4-enoic acid
2-oxopentenoate
Oxopent-4-enoate

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

c0042 [DBID]
CHEBI:11641 [DBID]

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

Density:
Boiling Point: 180.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 45.9±6.0 kJ/mol
Flash Point: 77.0±18.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0726  (Modified Grain method)
    Subcooled liquid VP: 0.0969 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):  5.715e+005
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1199e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -6.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.8841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3116  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6218
   Biowin6 (MITI Non-Linear Model):   0.7071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8283
 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):  12.9 Pa (0.0969 mm Hg)
  Log Koa (Koawin est  ): 6.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-007 
       Octanol/air (Koa) model:  8.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.39E-006 
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  6.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5205 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.664 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.35E-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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+005  hours   (9111 days)
    Half-Life from Model Lake : 2.386E+006  hours   (9.94E+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       0.0931          6.63         1000       
   Water     35              208          1000       
   Soil      64.9            416          1000       
   Sediment  0.0607          1.87e+003    0          
     Persistence Time: 370 hr

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