ChemSpider 2D Image | 3-HPA | C6H5NO3


  • Molecular FormulaC6H5NO3
  • Average mass139.109 Da
  • Monoisotopic mass139.026947 Da
  • ChemSpider ID12827

More details:

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

212-859-0 [EINECS]
2-Pyridinecarboxylic acid, 3-hydroxy- [ACD/Index Name]
3-Hydroxy-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
3-Hydroxy-2-pyridine carboxylic acid
3-Hydroxy-2-pyridinecarboxylic acid [ACD/IUPAC Name]
3-Hydroxypicolinic acid
3-Hydroxypyridine-2-carboxylic acid
874-24-8 [RN]
Acide 3-hydroxy-2-pyridinecarboxylique [French] [ACD/IUPAC Name]

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

MFCD00006294 [DBID]
56197_FLUKA [DBID]
56198_FLUKA [DBID]
AC-907/25014108 [DBID]
AIDS218454 [DBID]
AIDS-218454 [DBID]
NCIOpen2_001249 [DBID]
NSC82843 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      213-219 °C (Decomposes) SynQuest
      204 °C TCI H0787
      214 °C (Decomposes) Alfa Aesar
      213-218 °C Manchester Organics F16087
      213-218 °C Matrix Scientific
      214 °C (Decomposes) Alfa Aesar L07489
      213-218 °C Matrix Scientific 011218
      213-219 °C (Decomposes) SynQuest 62283,
      213-218 °C Oakwood [046828]
      213-218 °C LabNetwork LN00007708
      213-219 °C (Decomposes) SynQuest 62283, 4H56-1-6M
      213-218 °C Parchem – fine & specialty chemicals 30855
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-04121]
    • Safety:

      20/21/22 Novochemy [NC-04121]
      20/21/36/37/39 Novochemy [NC-04121]
      26-37 Alfa Aesar L07489
      36/37/38 Alfa Aesar L07489
      GHS07 Biosynth W-104023
      GHS07; GHS09 Novochemy [NC-04121]
      H315; H319; H335 Biosynth W-104023
      H315-H319-H335 Alfa Aesar L07489
      H332; H403 Novochemy [NC-04121]
      IRRITANT Alfa Aesar L07489
      IRRITANT Matrix Scientific 011218
      Irritant/Store under Argon SynQuest 4H56-1-6M, 62283
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-04121]
      P261; P305+P351+P338 Biosynth W-104023
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L07489
      R36/37/38 SynQuest 4H56-1-6M, 62283
      R52/53 Novochemy [NC-04121]
      S3/7,S6,S22,S24/25,S26,S36/37/39,S45 SynQuest 4H56-1-6M, 62283
      Warning Alfa Aesar L07489
      Warning Biosynth W-104023
      Warning Novochemy [NC-04121]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L07489
      Xi Abblis Chemicals AB1005333
    • Chemical Class:

      A monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spec trometry for the analysis of oligonucleotides. ChEBI CHEBI:64342
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 451.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.6±24.6 °C
Index of Refraction: 1.626
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 78.4±3.0 dyne/cm
Molar Volume: 93.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000494 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):  1.058e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1973 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8194
   Biowin2 (Non-Linear Model)     :   0.9386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8218  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7306
   Biowin6 (MITI Non-Linear Model):   0.7931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5372
 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):  0.0659 Pa (0.000494 mm Hg)
  Log Koa (Koawin est  ): 10.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  0.00371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  0.229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0016 E-12 cm3/molecule-sec
      Half-Life =     3.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.713E+007  hours   (1.547E+006 days)
    Half-Life from Model Lake :  4.05E+008  hours   (1.688E+007 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       0.000414        85.5         1000       
   Water     34.1            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 613 hr


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