ChemSpider 2D Image | 1-Ethyl-3-hydroxy-2-methyl-4-pyridinone | C8H11NO2

1-Ethyl-3-hydroxy-2-methyl-4-pyridinone

  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID85204

More details:

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

1-ethyl-3-hydroxy-2-methyl-1,4-dihydropyridin-4-one
1-Ethyl-3-hydroxy-2-methyl-4(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Ethyl-3-hydroxy-2-methyl-4(1H)-pyridinone [ACD/IUPAC Name]
1-Éthyl-3-hydroxy-2-méthyl-4(1H)-pyridinone [French] [ACD/IUPAC Name]
1-Ethyl-3-hydroxy-2-methyl-4-pyridinone
1-Ethyl-3-hydroxy-2-methylpyridin-4(1H)-one
30652-12-1 [RN]
4(1H)-Pyridinone, 1-ethyl-3-hydroxy-2-methyl- [ACD/Index Name]
[30652-12-1] [RN]
1,4-Dihydro-1-ethyl-3-hydroxy-2-methyl-4-oxopyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS117566 [DBID]
AIDS-117566 [DBID]
BRN 1449942 [DBID]
HK-26 [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: 249.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±6.0 kJ/mol
    Flash Point: 104.7±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: 0.31
    ACD/LogD (pH 5.5): -0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.40
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.40
    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) =  0.14
    Log Kow (Exper. database match) =  -0.31
       Exper. Ref:  Dobbin,PS et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000163 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):  1.351e+005
       log Kow used: -0.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3768.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (exp database)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6349
   Biowin2 (Non-Linear Model)     :   0.3264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5131
   Biowin6 (MITI Non-Linear Model):   0.4078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7781
 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):  0.0217 Pa (0.000163 mm Hg)
  Log Koa (Koawin est  ): 5.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00496 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  9.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9975 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00794 (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: -0.31 (expkow database)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.842E+004  hours   (1184 days)
    Half-Life from Model Lake : 3.101E+005  hours   (1.292E+004 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       0.124           2.19         1000       
   Water     51.4            900          1000       
   Soil      48.4            1.8e+003     1000       
   Sediment  0.0991          8.1e+003     0          
     Persistence Time: 666 hr

    Click to predict properties on the Chemicalize site


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