ChemSpider 2D Image | Protoanemonin | C5H4O2

Protoanemonin

  • Molecular FormulaC5H4O2
  • Average mass96.084 Da
  • Monoisotopic mass96.021126 Da
  • ChemSpider ID60307

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108-28-1 [RN]
2(5H)-Furanone, 5-methylene- [ACD/Index Name]
203-567-4 [EINECS]
4-Hydroxy-2,4-pentadienoic Acid g-Lactone
5-Methylen-2(5H)-furanon [German] [ACD/IUPAC Name]
5-Methylene-2(5H)-furanone [ACD/IUPAC Name]
5-Méthylène-2(5H)-furanone [French] [ACD/IUPAC Name]
5-Methylene-2-oxodihydrofuran
5-methylenefuran-2(5H)-one
5-methylidenefuran-2(5H)-one
More...

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

c0298 [DBID]
C07090 [DBID]
  • Gas Chromatography
    • Retention Index (Linear):

      878 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 5 0C (0.5 min) -> (1 min) 60 0C (5 min) ^ 4 0C/min -> 250 0C; CAS no: 108281; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Beal, A.D.; Mottram, D.S., Compounds contributing to the characteristic aroma of malted barley, J. Agric. Food Chem., 42(12), 1994, 2880-2884.) NIST Spectra nist ri
      1623 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 5 0C (0.5 min) -> (1 min) 60 0C (5 min) ^ 4 0C/min -> 200 0C; CAS no: 108281; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Beal, A.D.; Mottram, D.S., Compounds contributing to the characteristic aroma of malted barley, J. Agric. Food Chem., 42(12), 1994, 2880-2884.) NIST Spectra nist ri
      1560 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 108281; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 219.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 81.5±16.1 °C
Index of Refraction: 1.492
Molar Refractivity: 24.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.82
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.82
Polar Surface Area: 26 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 31.2±5.0 dyne/cm
Molar Volume: 84.3±5.0 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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.462  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  45 @ 1.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.49e+005
       log Kow used: -0.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L ( deg C)
        Exper. Ref:  MERCK (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17177 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  MERCK (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.920E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -1.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7948
   Biowin6 (MITI Non-Linear Model):   0.9099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7138
 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):  56.1 Pa (0.421 mm Hg)
  Log Koa (Koawin est  ): 1.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-008 
       Octanol/air (Koa) model:  1.51E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.28E-006 
       Octanol/air (Koa) model:  1.21E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7000 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.55
      Log Koc:  1.063 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.864  hours
    Half-Life from Model Lake :      113.4  hours   (4.726 days)

 Removal In Wastewater Treatment:
    Total removal:              14.13  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               12.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.83            4.48         1000       
   Water     59.3            360          1000       
   Soil      37.7            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 148 hr




                    

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