ChemSpider 2D Image | 4,6-Dimethyl-3-pentanoyl-2(1H)-pyridinone | C12H17NO2

4,6-Dimethyl-3-pentanoyl-2(1H)-pyridinone

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID573067

More details:

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

2(1H)-Pyridinone, 4,6-dimethyl-3-(1-oxopentyl)- [ACD/Index Name]
4,6-Dimethyl-3-pentanoyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
4,6-Dimethyl-3-pentanoyl-2(1H)-pyridinone [ACD/IUPAC Name]
4,6-Diméthyl-3-pentanoyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
4,6-Dimethyl-3-pentanoylpyridin-2(1H)-one
374617-48-8 [RN]
4,6-dimethyl-3-pentanoyl-1H-pyridin-2-one
4295-96-9 [RN]

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

MLS000079205 [DBID]
SMR000034278 [DBID]
ZINC02290007 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 404.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 167.2±28.9 °C
    Index of Refraction: 1.493
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.34
    ACD/KOC (pH 5.5): 158.82
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.32
    ACD/KOC (pH 7.4): 158.52
    Polar Surface Area: 46 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 200.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  259.2
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3434.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -8.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9743
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9628  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0010  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4955
   Biowin6 (MITI Non-Linear Model):   0.4101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6757
 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):  0.00399 Pa (2.99E-005 mm Hg)
  Log Koa (Koawin est  ): 11.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.0791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2951 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.936 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156
      Log Koc:  2.193 

 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 = 1.275 (BCF = 18.82)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.054E+007  hours   (1.273E+006 days)
    Half-Life from Model Lake : 3.332E+008  hours   (1.388E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00051         0.666        1000       
   Water     18.4            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 753 hr

    Click to predict properties on the Chemicalize site


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