ChemSpider 2D Image | 2-pyridone | C5H5NO


  • Molecular FormulaC5H5NO
  • Average mass95.099 Da
  • Monoisotopic mass95.037117 Da
  • ChemSpider ID8537

More details:

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

142-08-5 [RN]
2(1H)-Pyridinon [German] [ACD/IUPAC Name]
2(1H)-Pyridinone [ACD/Index Name] [ACD/IUPAC Name]
2(1H)-Pyridinone [French] [ACD/Index Name] [ACD/IUPAC Name]
276-824-1 [EINECS]
2-pyridinol [ACD/Index Name] [ACD/IUPAC Name]
2-Pyridinol [German] [ACD/Index Name] [ACD/IUPAC Name]

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

6770O3A2I5 [DBID]
MFCD00006268 [DBID]
56380_FLUKA [DBID]
AC-907/25014345 [DBID]
AI3-19236 [DBID]
AIDS081857 [DBID]
AIDS-081857 [DBID]
AIDS167209 [DBID]
AIDS-167209 [DBID]
C02502 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown powder Novochemy [NC-29856]
      brown powder Novochemy [NC-30861]
      Not Available Novochemy [NC-40617]
      Off-white Powder Novochemy [NC-30861]
    • Safety:

      20/21/22 Novochemy [NC-30861] , [NC-40617]
      20/21/36/37/39 Novochemy [NC-29856] , [NC-30861] , [NC-40617]
      25-36/37/38 Alfa Aesar A14522
      26-36/37-45 Alfa Aesar A14522
      36/37/38 Novochemy [NC-29856]
      6.1 Alfa Aesar A14522
      Danger Alfa Aesar A14522
      Danger Biosynth W-108179
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14522
      GHS06 Biosynth W-108179
      GHS07; GHS09 Novochemy [NC-29856] , [NC-30861] , [NC-40617]
      H301; H315; H319; H335 Biosynth W-108179
      H301-H315-H319-H335 Alfa Aesar A14522
      H304; H332 Novochemy [NC-40617]
      H332; H403 Novochemy [NC-29856] , [NC-30861]
      IRRITANT Matrix Scientific 085169
      P261; P301+P310; P305+P351+P338 Biosynth W-108179
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar A14522
      P305+P351+P338; P376; P270 Novochemy [NC-29856] , [NC-30861] , [NC-40617]
      R22 Novochemy [NC-40617]
      Toxic/Irritant/Light Sensitive/Store under Argon SynQuest 4H01-1-1U
      Warning Novochemy [NC-29856] , [NC-30861] , [NC-40617]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14522
      Xi Abblis Chemicals AB1001233, AB1005315
      Xn Novochemy [NC-29856] , [NC-30861]
    • Chemical Class:

      A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. ChEBI CHEBI:16540
  • Gas Chromatography
    • Retention Index (Kovats):

      847 (estimated with error: 83) NIST Spectra mainlib_227743, replib_155076, replib_288379
    • Retention Index (Normal Alkane):

      1094 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 142085; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 47, 1999, 643-647.) 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: 294.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 131.9±19.8 °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: -0.64
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.43
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.36
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) =  -0.26
    Log Kow (Exper. database match) =  -0.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00757  (Modified Grain method)
    Subcooled liquid VP: 0.0157 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):  3.777e+005
       log Kow used: -0.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5928e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (exp database)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9124
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9348  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9160  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5806
   Biowin6 (MITI Non-Linear Model):   0.6857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0259
 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):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 5.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  1.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  1.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3200 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.1
      Log Koc:  1.493 

 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: -0.58 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.009E+004  hours   (2087 days)
    Half-Life from Model Lake : 5.465E+005  hours   (2.277E+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       0.201           5.99         1000       
   Water     41.1            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 495 hr


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