ChemSpider 2D Image | 2-Methyl-4H-pyran-4-one | C6H6O2

2-Methyl-4H-pyran-4-one

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID9280469

More details:






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

2-Methyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-Methyl-4H-pyran-4-one [ACD/IUPAC Name]
2-Méthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-methyl- [ACD/Index Name]
2-methyl-4-pyrone
5848-33-9 [RN]
MFCD18974582

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 222.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.9±3.0 kJ/mol
    Flash Point: 104.0±12.3 °C
    Index of Refraction: 1.494
    Molar Refractivity: 28.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 29.60
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.60
    Polar Surface Area: 26 Å2
    Polarizability: 11.4±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 98.6±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) =  0.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  185.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -0.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.02  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.795e+004
           log Kow used: 0.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  78762 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 :   5.29E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.287E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.69  (KowWin est)
      Log Kaw used:  -3.665  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.355
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3546
       Biowin2 (Non-Linear Model)     :   0.0804
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5227
       Biowin6 (MITI Non-Linear Model):   0.5444
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1132
     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):  124 Pa (0.929 mm Hg)
      Log Koa (Koawin est  ): 4.355
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.42E-008 
           Octanol/air (Koa) model:  5.56E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.75E-007 
           Mackay model           :  1.94E-006 
           Octanol/air (Koa) model:  4.45E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.8310 E-12 cm3/molecule-sec
          Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.068 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
          Half-Life =     0.873 Days (at 7E11 mol/cm3)
          Half-Life =     20.955 Hrs
       Fraction sorbed to airborne particulates (phi): 1.41E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.335
          Log Koc:  0.126 
    
     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: 0.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      117.2  hours   (4.884 days)
        Half-Life from Model Lake :       1367  hours   (56.94 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.16  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  percent
        Total to Air:                0.30  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.717           4.75         1000       
       Water     46.3            360          1000       
       Soil      52.9            720          1000       
       Sediment  0.0885          3.24e+003    0          
         Persistence Time: 335 hr
    
    
    
    
                        

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