ChemSpider 2D Image | 2-Methylene-3(2H)-furanone | C5H4O2

2-Methylene-3(2H)-furanone

  • Molecular FormulaC5H4O2
  • Average mass96.084 Da
  • Monoisotopic mass96.021126 Da
  • ChemSpider ID110878

More details:

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

2-Methylen-3(2H)-furanon [German] [ACD/IUPAC Name]
2-Methylene-3(2H)-furanone [ACD/IUPAC Name]
2-Méthylène-3(2H)-furanone [French] [ACD/IUPAC Name]
3(2H)-Furanone, 2-methylene- [ACD/Index Name]
2-Mefue
2-methylene-2,3-dihydro-3-furanone
2-METHYLIDENEFURAN-3(2H)-ONE
92544-22-4 [RN]
98316-95-1 [RN]
MFCD24698230

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

Density: 1.1±0.1 g/cm3
Boiling Point: 225.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 112.5±15.1 °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: -0.32
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.31
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.31
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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.598e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.107e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -3.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3613
   Biowin2 (Non-Linear Model)     :   0.0964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.6438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1072
 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):  473 Pa (3.55 mm Hg)
  Log Koa (Koawin est  ): 3.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-009 
       Octanol/air (Koa) model:  1.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.29E-007 
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  1.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2700 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.385 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 3.68E-007 (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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.01  hours   (1.042 days)
    Half-Life from Model Lake :      355.1  hours   (14.79 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            7.89         1000       
   Water     46.1            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 308 hr

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