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ChemSpider 2D Image | 6-Methyl-pyran-2-one | C6H6O2

6-Methyl-pyran-2-one

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID10301411

More details:






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

2H-Pyran-2-one, 6-methyl- [ACD/Index Name]
6-Methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Methyl-2H-pyran-2-one [ACD/IUPAC Name]
6-Méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
6-Methyl-pyran-2-one
4394-76-7 [RN]
6-methyl-2(2H)-pyranone
6-METHYLPYRAN-2-ONE
6-methylpyranone
MFCD09033704 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 232.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 88.5±16.1 °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: 0.39
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.25
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.25
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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.118  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.996e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -1.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7473
   Biowin6 (MITI Non-Linear Model):   0.8697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7078
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 2.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  2.48E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  1.99E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6360 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.31
      Log Koc:  1.329 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000482 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.345  hours
    Half-Life from Model Lake :      113.6  hours   (4.732 days)

 Removal In Wastewater Treatment:
    Total removal:              19.16  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               17.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.81            2.22         1000       
   Water     64.3            360          1000       
   Soil      33.7            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 124 hr




                    

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