ChemSpider 2D Image | 1-Ethyl-4-hydroxy-6-methyl-2(1H)-pyridinone | C8H11NO2

1-Ethyl-4-hydroxy-6-methyl-2(1H)-pyridinone

  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID11879367

More details:

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

1-ethyl-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one
1-Ethyl-4-hydroxy-6-methyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Ethyl-4-hydroxy-6-methyl-2(1H)-pyridinone [ACD/IUPAC Name]
1-Éthyl-4-hydroxy-6-méthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
1-ethyl-4-hydroxy-6-methylpyridin-2(1H)-one
2(1H)-Pyridinone, 1-ethyl-4-hydroxy-6-methyl- [ACD/Index Name]
61296-13-7 [RN]
[61296-13-7] [RN]
1-ETHYL-2-HYDROXY-6-METHYLPYRIDIN-4(1H)-ONE
1-Ethyl-4-hydroxy-6-methyl-1H-pyridin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC142144 [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: 284.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±6.0 kJ/mol
    Flash Point: 125.5±27.3 °C
    Index of Refraction: 1.547
    Molar Refractivity: 41.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): -0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.43
    ACD/LogD (pH 7.4): -1.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 41 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 131.1±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-006  (Modified Grain method)
    Subcooled liquid VP: 2.31E-005 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):  5.944e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32973 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0435
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6068
   Biowin6 (MITI Non-Linear Model):   0.6269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1208
 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):  0.00308 Pa (2.31E-005 mm Hg)
  Log Koa (Koawin est  ): 9.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000974 
       Octanol/air (Koa) model:  0.000515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.034 
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.0396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8727 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0531 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.831E+007  hours   (2.013E+006 days)
    Half-Life from Model Lake :  5.27E+008  hours   (2.196E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000364        2.09         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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