ChemSpider 2D Image | 2,4,6,6-tetramethyl-3(6H)-pyridone | C9H13NO

2,4,6,6-tetramethyl-3(6H)-pyridone

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID10477269

More details:

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

2,4,6,6-Tetramethyl-3(6H)-pyridinon [German] [ACD/IUPAC Name]
2,4,6,6-Tetramethyl-3(6H)-pyridinone [ACD/IUPAC Name]
2,4,6,6-Tétraméthyl-3(6H)-pyridinone [French] [ACD/IUPAC Name]
2,4,6,6-tetramethyl-3(6H)-pyridone
203524-64-5 [RN]
3(6H)-Pyridinone, 2,4,6,6-tetramethyl- [ACD/Index Name]
[203524-64-5] [RN]
2,4,6,6-TETRAMETHYL-3(6H)-PYRIDINE
2,4,6,6-tetramethyl-3,6-dihydropyridin-3-one
2,4,6,6-Tetramethylpyridin-3(6H)-one
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 212.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 81.1±30.7 °C
    Index of Refraction: 1.504
    Molar Refractivity: 45.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.92
    ACD/KOC (pH 5.5): 92.07
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.98
    ACD/KOC (pH 7.4): 93.58
    Polar Surface Area: 29 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 30.0±7.0 dyne/cm
    Molar Volume: 152.7±7.0 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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0395  (Modified Grain method)
    Subcooled liquid VP: 0.0614 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):  151.7
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.181E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -2.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4985
   Biowin2 (Non-Linear Model)     :   0.2117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4555
   Biowin6 (MITI Non-Linear Model):   0.3773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2818
 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):  8.19 Pa (0.0614 mm Hg)
  Log Koa (Koawin est  ): 5.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-007 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.2110 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.42
      Log Koc:  1.993 

 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 = 1.729 (BCF = 53.56)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.25  hours
    Half-Life from Model Lake :      236.7  hours   (9.863 days)

 Removal In Wastewater Treatment:
    Total removal:              10.21  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.92  percent
    Total to Air:                3.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           2.86         1000       
   Water     16              900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.513           8.1e+003     0          
     Persistence Time: 942 hr

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