ChemSpider 2D Image | 4,6-Dimethyl-2H-pyran-2-one | C7H8O2


  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID12141

More details:

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

211-618-7 [EINECS]
2H-Pyran-2-one, 4,6-dimethyl- [ACD/Index Name]
4,6-Dimethyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
4,6-Dimethyl-2H-pyran-2-one [ACD/IUPAC Name]
4,6-Diméthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
675-09-2 [RN]

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

BRN 0002468 [DBID]
NSC 402790 [DBID]
NSC402790 [DBID]
ZINC00157749 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1088 (estimated with error: 47) NIST Spectra mainlib_2372, replib_149830
    • Retention Index (Normal Alkane):

      1168.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 675092; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) 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: 245.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 90.1±16.1 °C
Index of Refraction: 1.485
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.99
ACD/KOC (pH 5.5): 180.72
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.99
ACD/KOC (pH 7.4): 180.72
Polar Surface Area: 26 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 116.6±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0196  (Modified Grain method)
    MP  (exp database):  51.5 deg C
    BP  (exp database):  245 deg C
    Subcooled liquid VP: 0.0344 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):  1.822e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6575.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -1.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8626
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8976  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6998
   Biowin6 (MITI Non-Linear Model):   0.8152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7017
 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):  4.59 Pa (0.0344 mm Hg)
  Log Koa (Koawin est  ): 2.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-007 
       Octanol/air (Koa) model:  5.62E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  4.5E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2720 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.52
      Log Koc:  1.538 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000756 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:          2  hours
    Half-Life from Model Lake :      115.2  hours   (4.802 days)

 Removal In Wastewater Treatment:
    Total removal:              25.80  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               24.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.621           0.625        1000       
   Water     68.3            360          1000       
   Soil      30.9            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 108 hr


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