ChemSpider 2D Image | 2,2,6,6-tetramethyloxan-4-one | C9H16O2

2,2,6,6-tetramethyloxan-4-one

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID10004338

More details:

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

1197-66-6 [RN]
2,2,6,6-Tetramethyl-2H-3,5,6-trihydropyran-4-one
2,2,6,6-tetramethyloxan-4-one
2,2,6,6-Tetramethyltetrahydro-4H-pyran-4-on [German] [ACD/IUPAC Name]
2,2,6,6-Tetramethyltetrahydro-4H-pyran-4-one [ACD/IUPAC Name]
2,2,6,6-Tétraméthyltétrahydro-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, tetrahydro-2,2,6,6-tetramethyl- [ACD/Index Name]
??2,2,6,6-tetramethyloxan-4-one
[1197-66-6] [RN]
2,2,6,6-tetramethyldihydro-2H-pyran-4(3H)-one
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 198.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.4±3.0 kJ/mol
    Flash Point: 63.7±13.9 °C
    Index of Refraction: 1.422
    Molar Refractivity: 43.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.48
    ACD/KOC (pH 5.5): 146.99
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.48
    ACD/KOC (pH 7.4): 146.99
    Polar Surface Area: 26 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 24.2±3.0 dyne/cm
    Molar Volume: 170.8±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.292  (Modified Grain method)
    Subcooled liquid VP: 0.305 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):  7863
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-006  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.634E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -4.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0352
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5429
   Biowin6 (MITI Non-Linear Model):   0.5226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0398
 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):  40.7 Pa (0.305 mm Hg)
  Log Koa (Koawin est  ): 5.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  7.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-006 
       Mackay model           :  5.9E-006 
       Octanol/air (Koa) model:  6.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8075 E-12 cm3/molecule-sec
      Half-Life =     1.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.163 (BCF = 1.454)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.645E+004  hours   (685.3 days)
    Half-Life from Model Lake : 1.795E+005  hours   (7480 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.456           37.7         1000       
   Water     41.1            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 925 hr

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