ChemSpider 2D Image | 2-methyl-5-acetylpyridine | C8H9NO

2-methyl-5-acetylpyridine

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID85989

More details:






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

1-(6-Methyl-3-pyridinyl)ethanon [German] [ACD/IUPAC Name]
1-(6-Methyl-3-pyridinyl)ethanone [ACD/IUPAC Name]
1-(6-Méthyl-3-pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-(6-Methyl-3-pyridyl)-1-ethanone
1-(6-Methylpyridin-3-yl)ethanon
1-(6-methylpyridin-3-yl)ethanone
2-methyl-5-acetylpyridine
Ethanone, 1- (6-methyl-3-pyridinyl)-
Ethanone, 1-(6-methyl-3-pyridinyl)- [ACD/Index Name]
[36357-38-7]
More...

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

NSC 27972 [DBID]
NSC27972 [DBID]
ZINC01641743 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Liquid Novochemy [NC-01427]
    • Safety:

      22-36/37/38 Alfa Aesar H27014
      26-36/37 Alfa Aesar H27014
      H302-H315-H319-H335 Alfa Aesar H27014
      IRRITANT Matrix Scientific 072831
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27014
      TBC SynQuest 4H56-1-576
      Warning Alfa Aesar H27014
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H27014
  • Gas Chromatography
    • Retention Index (Kovats):

      1136 (estimated with error: 89) NIST Spectra mainlib_109647, replib_109661
    • Retention Index (Normal Alkane):

      1162 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 42972463; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
      1189 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 42972463; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Thermal degradation of S-methylcysteine and its sulfoxide-important flavor precursors of Bassica and Allium vegetables, J. Agric. Food Chem., 46, 1998, 4334-4340.) NIST Spectra nist ri
      1876 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 10 min; Start time: 3 min; CAS no: 42972463; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Thermal degradation of S-methylcysteine and its sulfoxide-important flavor precursors of Bassica and Allium vegetables, J. Agric. Food Chem., 46, 1998, 4334-4340.) NIST Spectra nist ri
      1902 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 42972463; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 233.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 103.9±0.0 °C
Index of Refraction: 1.513
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 70.87
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 74.02
Polar Surface Area: 30 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 130.5±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.151e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7667e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   1.69E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5901
   Biowin2 (Non-Linear Model)     :   0.3954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4608
   Biowin6 (MITI Non-Linear Model):   0.4217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3476
 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):  17.3 Pa (0.13 mm Hg)
  Log Koa (Koawin est  ): 7.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  4.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-006 
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  0.000362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1185 E-12 cm3/molecule-sec
      Half-Life =     9.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.82
      Log Koc:  1.874 

 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 = -0.745 (BCF = 0.1799)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.028E+004  hours   (1678 days)
    Half-Life from Model Lake : 4.395E+005  hours   (1.831E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.213           230          1000       
   Water     40.7            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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