ChemSpider 2D Image | Niacin | C6H5NO2


  • Molecular FormulaC6H5NO2
  • Average mass123.109 Da
  • Monoisotopic mass123.032028 Da
  • ChemSpider ID913

More details:

Featured data source

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

200-441-0 [EINECS]
3-Pyridinecarboxylic acid [ACD/Index Name]
3-Pyridylcarboxylic acid
5-22-02-00057 [Beilstein]
5-22-02-00057 (Beilstein Handbook Reference) [Beilstein]
59-67-6 [RN]
acide nicotinique [French] [INN] [ACD/IUPAC Name]
acido nicotinico [Spanish] [INN]
ácido nicotínico [Spanish] [INN]

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

72309_FLUKA [DBID]
72311_FLUKA [DBID]
72312_FLUKA [DBID]
AE-641/00368010 [DBID]
AI3-18994 [DBID]
AIDS008918 [DBID]
AIDS-008918 [DBID]
bmse000104 [DBID]
BRN 0109591 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      WHITE POWDER NIH Clinical Collection [SMR000059024]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. May belight sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 7000 mg kg-1, IPR-RAT LD50 730 mg kg-1, SCU-RAT LD50 5000 mg kg-1, ORL-MUS LD50 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26 Alfa Aesar A12683
      26-60 Alfa Aesar A12683
      36 Alfa Aesar A12683
      H319 Alfa Aesar A12683
      H330,H319,H311,H301 LKT Labs [N3301]
      IRRITANT Matrix Scientific 082487
      Irritant/Light Sensitive/Store under Argon SynQuest 4H56-1-4A, 60871
      None. Oxford University Chemical Safety Data (No longer updated) More details
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A12683
      R26-36-24/25 LKT Labs [N3301]
      T+, Xi, T LKT Labs [N3301]
      Warning Alfa Aesar A12683
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A12683
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A12683
      Xi Abblis Chemicals AB1002056
    • Target Organs:

      VB TargetMol T0879
    • Chemical Class:

      alkaloid Microsource [01500430]
    • Compound Source:

      widespread in the plant and fungal kingdom Microsource [01500430]
    • Bio Activity:

      Niacin (Vitamin B3) is a water-soluble vitamin and is part of the vitamin B group. MedChem Express
      Niacin (Vitamin B3) is a water-soluble vitamin and is part of the vitamin B group.; Target: Others; Niacin (also known as vitamin B3 and nicotinic acid) is an organic compound with the formula C6H5NO2 and, depending on the definition used, one of the 20 to 80 essential human nutrients. MedChem Express HY-B0143
      Others MedChem Express HY-B0143
      VB3 TargetMol T0879
      Vitamin TargetMol T0879
  • Gas Chromatography
    • Retention Index (Kovats):

      1144 (estimated with error: 89) NIST Spectra mainlib_233225, replib_312948, replib_155087, replib_291061, replib_379751
      1340 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 59676; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1335 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 59676; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1335 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 59676; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 292.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 130.7±19.8 °C
Index of Refraction: 1.571
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 95.2±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) =  0.69
    Log Kow (Exper. database match) =  0.36
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-005  (Modified Grain method)
    MP  (exp database):  236.6 deg C
    Subcooled liquid VP: 0.018 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):  4.815e+004
       log Kow used: 0.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.8e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9678.1 mg/L
    Wat Sol (Exper. database match) =  18000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   5.11E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (exp database)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.8854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7222
   Biowin6 (MITI Non-Linear Model):   0.8080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3610
 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):  2.4 Pa (0.018 mm Hg)
  Log Koa (Koawin est  ): 8.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  9.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-005 
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.00769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6570 E-12 cm3/molecule-sec
      Half-Life =    16.280 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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: 0.36 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.271E+007  hours   (5.297E+005 days)
    Half-Life from Model Lake : 1.387E+008  hours   (5.779E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00119         391          1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 587 hr


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