ChemSpider 2D Image | 3-(2-Oxo-2,5-dihydro-3-furanyl)propanoic acid | C7H8O4

3-(2-Oxo-2,5-dihydro-3-furanyl)propanoic acid

  • Molecular FormulaC7H8O4
  • Average mass156.136 Da
  • Monoisotopic mass156.042252 Da
  • ChemSpider ID114758

More details:

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

3-(2-Oxo-2,5-dihydro-3-furanyl)propanoic acid [ACD/IUPAC Name]
3-(2-Oxo-2,5-dihydro-3-furanyl)propansäure [German] [ACD/IUPAC Name]
3-Furanpropanoic acid, 2,5-dihydro-2-oxo- [ACD/Index Name]
Acide 3-(2-oxo-2,5-dihydro-3-furanyl)propanoïque [French] [ACD/IUPAC Name]
122246-01-9 [RN]
2,5-DIHYDRO-2-OXO-3-FURANPROPANOIC ACID
3-(2-OXO-2,5-DIHYDROFURAN-3-YL)PROPANOIC ACID
3-Furanpropanoic acid,2,5-dihydro-2-oxo-
MFCD00874514

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

MH 031 [DBID]
MH-031 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±6.0 kJ/mol
Flash Point: 178.9±17.5 °C
Index of Refraction: 1.519
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 116.2±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000378 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):  2.771e+005
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1619e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-010  atm-m3/mole
   Group Method:   1.02E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.538E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -7.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9201
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3589  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2370  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8973
   Biowin6 (MITI Non-Linear Model):   0.9384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0532
 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):  0.0504 Pa (0.000378 mm Hg)
  Log Koa (Koawin est  ): 7.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-005 
       Octanol/air (Koa) model:  4.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00215 
       Mackay model           :  0.00474 
       Octanol/air (Koa) model:  0.000379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9019 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.786 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00344 (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]:
    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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.173E+006  hours   (2.989E+005 days)
    Half-Life from Model Lake : 7.825E+007  hours   (3.26E+006 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       0.00357         2.49         1000       
   Water     34.3            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 386 hr

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