ChemSpider 2D Image | Niacinamide | C6H6N2O

Niacinamide

  • Molecular FormulaC6H6N2O
  • Average mass122.125 Da
  • Monoisotopic mass122.048012 Da
  • ChemSpider ID911

More details:



Featured data source



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

202-713-4 [EINECS]
3-Pyridinecarboxamide [ACD/Index Name]
98-92-0 [RN]
Dipigyl
Niacinamide [USP] [Wiki]
Niacinamide (USP)
Nicotinamid [German] [ACD/IUPAC Name]
Nicotinamida [Spanish] [INN]
Nicotinamide [ACD/IUPAC Name]
Nicotinamide [French] [ACD/IUPAC Name]
More...

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

CHEBI:17154 [DBID]
47865U_SUPELCO [DBID]
72340_FLUKA [DBID]
72347_FLUKA [DBID]
AC-907/25014114 [DBID]
AI3-02906 [DBID]
AIDS008919 [DBID]
AIDS-008919 [DBID]
bmse000281 [DBID]
C00153 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 3500 mg kg-1, SCU-RAT LD50 1680 mg kg-1, IPR-MUS LD50 200 mg kg-1, ORL-MUS LD50 2500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26 Alfa Aesar A15970
      26-60 Alfa Aesar A15970
      36 Alfa Aesar A15970
      GHS07 Biosynth Q-201470
      H315 H319 H335 LKT Labs [N3310]
      H315; H319; H335 Biosynth Q-201470
      H319 Alfa Aesar A15970
      None LKT Labs [N3310]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201470
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A15970
      R36/37/38 LKT Labs [N3310]
      Safety glasses if handling powder or fine crystals. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15970
      Warning Biosynth Q-201470
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A15970
      Xi LKT Labs [N3310]
    • Compound Source:

      widespread in plants, yeasts, fungi Microsource [01505397]
  • Gas Chromatography
    • Retention Index (Kovats):

      1197 (estimated with error: 83) NIST Spectra mainlib_290943, replib_227769, replib_250585, replib_312949, replib_335496
    • Retention Index (Linear):

      1426 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 98920; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      2899 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 98920; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) 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: 257.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 109.7±25.1 °C
Index of Refraction: 1.590
Molar Refractivity: 33.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 99.1±7.0 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) =  -0.45
    Log Kow (Exper. database match) =  -0.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000198  (Modified Grain method)
    MP  (exp database):  130 deg C
    BP  (exp database):  157 @ 0.0005 mm Hg deg C
    Subcooled liquid VP: 0.00222 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):  9993
       log Kow used: -0.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.184E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (exp database)
  Log Kaw used:  -9.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.4767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5276
 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):  0.296 Pa (0.00222 mm Hg)
  Log Koa (Koawin est  ): 9.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  0.000883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000366 
       Mackay model           :  0.00081 
       Octanol/air (Koa) model:  0.066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3373 E-12 cm3/molecule-sec
      Half-Life =     4.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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: -0.37 (expkow database)

 Volatilization from Water:
    Henry LC:  2.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+008  hours   (9.296E+006 days)
    Half-Life from Model Lake : 2.434E+009  hours   (1.014E+008 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       4.06e-005       110          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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