ChemSpider 2D Image | 2,6-Dimethyl-gamma-pyrone | C7H8O2

2,6-Dimethyl-γ-pyrone

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID13262

More details:






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

2,6-Dimethyl-γ-pyrone
1004-36-0 [RN]
2,6-Dimethyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
2,6-Dimethyl-4H-pyran-4-one [ACD/IUPAC Name]
2,6-Diméthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
2,6-dimethyl-4-pyrone
2,6-Dimethyl-γ-pyrone
4H-Pyran-4-one, 2,6-dimethyl- [ACD/Index Name]
[1004-36-0]
2, 6-Dimethyl-4-pyranone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

41567_FLUKA [DBID]
AI3-05951 [DBID]
AIDS018184 [DBID]
AIDS-018184 [DBID]
BRN 0107418 [DBID]
CCRIS 3601 [DBID]
D183407_ALDRICH [DBID]
NSC 48105 [DBID]
NSC 8735 [DBID]
NSC48105 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 249.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 103.4±12.3 °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: 0.10
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.67
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.67
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) =  1.24
    Log Kow (Exper. database match) =  0.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00348  (Modified Grain method)
    MP  (exp database):  132 deg C
    BP  (exp database):  251 deg C
    Subcooled liquid VP: 0.0411 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):  7.957e+004
       log Kow used: 0.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42376 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 :   8.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.144E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (exp database)
  Log Kaw used:  -3.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3479
   Biowin2 (Non-Linear Model)     :   0.0668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8937  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4752
   Biowin6 (MITI Non-Linear Model):   0.4413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1192
 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):  5.48 Pa (0.0411 mm Hg)
  Log Koa (Koawin est  ): 3.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-007 
       Octanol/air (Koa) model:  9.12E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  7.3E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1020 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 3.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.162
      Log Koc:  0.335 

 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: 0.10 (expkow database)

 Volatilization from Water:
    Henry LC:  8.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.92  hours   (3.33 days)
    Half-Life from Model Lake :      965.3  hours   (40.22 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.52            3.12         1000       
   Water     48.2            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 321 hr




                    

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