ChemSpider 2D Image | 4-methyloxane-2,6-dione | C6H8O3

4-methyloxane-2,6-dione

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID70223

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

2H-Pyran-2,6(3H)-dione, dihydro-4-methyl- [ACD/Index Name]
3-Methylglutaric Anhydride
4-Methyldihydro-2H-pyran-2,6(3H)-dion [German] [ACD/IUPAC Name]
4-Methyldihydro-2H-pyran-2,6(3H)-dione [ACD/IUPAC Name]
4-Méthyldihydro-2H-pyrane-2,6(3H)-dione [French] [ACD/IUPAC Name]
4-methyloxane-2,6-dione
Dihydro-4-methyl-2H-pyran-2,6(3H)-dione
MFCD00006683 [MDL number]
[4166-53-4] [RN]
3-METHYLGLUTARICANHYDRIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

114457 [DBID]
M47809_ALDRICH [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 299.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 113.0±15.9 °C
    Index of Refraction: 1.449
    Molar Refractivity: 29.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.43
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.31
    ACD/LogD (pH 7.4): -0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.31
    Polar Surface Area: 43 Å2
    Polarizability: 11.7±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 110.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.548  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3184
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -2.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3833
   Biowin6 (MITI Non-Linear Model):   0.3078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  66.7 Pa (0.5 mm Hg)
  Log Koa (Koawin est  ): 4.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-008 
       Octanol/air (Koa) model:  1.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-006 
       Mackay model           :  3.6E-006 
       Octanol/air (Koa) model:  9.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8146 E-12 cm3/molecule-sec
      Half-Life =     2.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.798
      Log Koc:  0.447 

 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 = 0.624 (BCF = 4.203)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.08  hours   (1.045 days)
    Half-Life from Model Lake :      368.5  hours   (15.35 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                1.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.22            67.3         1000       
   Water     34.3            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0936          3.24e+003    0          
     Persistence Time: 378 hr

    Click to predict properties on the Chemicalize site


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