ChemSpider 2D Image | 3424 | C7H7NO

3424

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID13856009

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

1-(3-Pyridinyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Pyridinyl)ethanone [ACD/IUPAC Name]
1-(3-Pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-(Pyridin-3-yl)ethanon
1-(pyridin-3-yl)ethanone
206-496-7 [EINECS]
3424
350-03-8 [RN]
3-Acetylpyridine
3-PYRIDYL METHYL KETONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00QT8FX306 [DBID]
MFCD00006396 [DBID]
01440_FLUKA [DBID]
04642_FLUKA [DBID]
A21207_ALDRICH [DBID]
AE-641/00369001 [DBID]
AI3-50031 [DBID]
BRN 0107751 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3424 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to yellow liquid; Sweet, nutty, popcorn-like aroma Food and Agriculture Organization of the United Nations 3-Acetylpyridine
      Yellow Liquid Novochemy [NC-12017]
    • Safety:

      20/21/36/37/39 Novochemy [NC-12017]
      25-36/38 Alfa Aesar A14246
      26-36/37-45 Alfa Aesar A14246
      36/37/38 Novochemy [NC-12017]
      6.1 Alfa Aesar A14246
      Danger Alfa Aesar A14246
      Danger Biosynth Q-100423
      DANGER: POISON, causes CNS effects, irritation Alfa Aesar A14246
      GHS02; GHS07; GHS09 Novochemy [NC-12017]
      GHS06 Biosynth Q-100423
      H301 Biosynth Q-100423
      H301-H315-H319 Alfa Aesar A14246
      H332; H403 Novochemy [NC-12017]
      IRRITANT Matrix Scientific 075348
      Irritant SynQuest 4H17-1-Y1, 65163
      P264; P301+P310 Biosynth Q-100423
      P280h-P305+P351+P338-P309-P310 Alfa Aesar A14246
      P332+P313; P305+P351+P338 Novochemy [NC-12017]
      R52/53 Novochemy [NC-12017]
      Toxic/Irritant/Store under Argon SynQuest 4H17-1-Y1
      Warning Novochemy [NC-12017]
  • Gas Chromatography
    • Retention Index (Kovats):

      1023 (estimated with error: 89) NIST Spectra mainlib_227855, replib_2217
      1128 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 350038; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
      1833 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 350038; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1075.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 350038; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1109.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 350038; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1829.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 350038; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
    • Retention Index (Linear):

      1117 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 350038; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 150.0±0.0 °C
Index of Refraction: 1.514
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 49.67
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.08
Polar Surface Area: 30 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 114.2±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) =  0.49
    Log Kow (Exper. database match) =  0.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.5 deg C
    BP  (exp database):  220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.267e+004
       log Kow used: 0.43 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   1.23E-008  atm-m3/mole
   Exper Database: 2.13E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.894E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (exp database)
  Log Kaw used:  -6.060  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5421
   Biowin2 (Non-Linear Model)     :   0.3095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.4755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6240
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 6.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  7.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  6.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4393 E-12 cm3/molecule-sec
      Half-Life =    24.349 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.2
      Log Koc:  1.665 

 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: 0.43 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.025E+004  hours   (1261 days)
    Half-Life from Model Lake : 3.301E+005  hours   (1.376E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.287           584          1000       
   Water     45.1            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 961 hr




                    

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