ChemSpider 2D Image | 4-pyridone | C5H5NO

4-pyridone

  • Molecular FormulaC5H5NO
  • Average mass95.099 Da
  • Monoisotopic mass95.037117 Da
  • ChemSpider ID11787

More details:






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

108-96-3 [RN]
203-633-2 [EINECS]
3P2MV07G53
4(1H)-pyridinone [ACD/Index Name] [ACD/IUPAC Name]
4(1H)-Pyridinone [French] [ACD/Index Name] [ACD/IUPAC Name]
4-Hydroxypyridine
4-Pyridinol [ACD/Index Name] [ACD/IUPAC Name]
4-Pyridinol [German] [ACD/Index Name] [ACD/IUPAC Name]
4-Pyridinol [French] [ACD/Index Name] [ACD/IUPAC Name]
4-pyridone [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

120618_ALDRICH [DBID]
56398_FLUKA [DBID]
AC-907/34116018 [DBID]
AI3-61970 [DBID]
AIDS081858 [DBID]
AIDS-081858 [DBID]
BRN 0105800 [DBID]
CCRIS 4693 [DBID]
NSC 146174 [DBID]
NSC 5080 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29857]
    • Safety:

      20/21/22 Novochemy [NC-29857]
      20/21/36/37/39 Novochemy [NC-29857]
      26-37 Alfa Aesar A14586
      36/37/38 Alfa Aesar A14586
      GHS07 Biosynth W-104968
      GHS07; GHS09 Novochemy [NC-29857]
      H315; H319; H335 Biosynth W-104968
      H315-H319-H335 Alfa Aesar A14586
      H332; H403 Novochemy [NC-29857]
      Harmful/Irritant SynQuest 4H01-1-N6, 68613
      IRRITANT Matrix Scientific 058298
      Irritant/Hygroscopic/Store under Argon SynQuest 4H01-1-N6
      P261; P305+P351+P338 Biosynth W-104968
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14586
      P305+P351+P338; P376; P270 Novochemy [NC-29857]
      Warning Alfa Aesar A14586
      Warning Biosynth W-104968
      Warning Novochemy [NC-29857]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14586
      Xi Abblis Chemicals AB1001591
      Xn Novochemy [NC-29857]
    • Chemical Class:

      A monohydroxypyridine that is pyridine in which the hydrogen at position 4 has been replaced by a hydroxy group. ChEBI CHEBI:133125, CHEBI:87614
      The simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. ChEBI CHEBI:133125, CHEBI:87614
  • Gas Chromatography
    • Retention Index (Kovats):

      1001 (estimated with error: 89) NIST Spectra mainlib_827
      895 (estimated with error: 89) NIST Spectra mainlib_132292, replib_230457
    • Retention Index (Normal Alkane):

      1154 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 626642; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 1116, 2006, 259-264.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 182.3±20.4 °C
Index of Refraction: 1.560
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 33 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 81.1±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) =  -1.00
    Log Kow (Exper. database match) =  -1.30
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0234  (Modified Grain method)
    MP  (exp database):  149.8 deg C
    BP  (exp database):  257 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.435 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):  1e+006
       log Kow used: -1.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (exp database)
  Log Kaw used:  -6.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8629
   Biowin2 (Non-Linear Model)     :   0.9101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6050
   Biowin6 (MITI Non-Linear Model):   0.6090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3274
 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):  58 Pa (0.435 mm Hg)
  Log Koa (Koawin est  ): 5.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-008 
       Octanol/air (Koa) model:  6.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-006 
       Mackay model           :  4.14E-006 
       Octanol/air (Koa) model:  5.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5360 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.551
      Log Koc:  0.932 

 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: -1.30 (expkow database)

 Volatilization from Water:
    Henry LC:  4.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.263E+005  hours   (5263 days)
    Half-Life from Model Lake : 1.378E+006  hours   (5.742E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0855          3.22         1000       
   Water     40.7            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 512 hr




                    

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