ChemSpider 2D Image | Nicotinamide | C6H6N2O

Nicotinamide

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

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Featured data source



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

200-659-6 [EINECS]
202-713-4 [EINECS]
3-Pyridinecarboxamide [ACD/Index Name]
98-92-0 [RN]
Dipigyl
MFCD00006395 [MDL number]
Niacinamide [USP]
Niacinamide (USP)
Nicotinamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

25X51I8RD4 [DBID]
404 [DBID]
CHEBI:17154 [DBID]
47865U_SUPELCO [DBID]
72340_FLUKA [DBID]
72347_FLUKA [DBID]
AC-907/25014114 [DBID]
AI3-02906 [DBID]
AIDS008919 [DBID]
AIDS-008919 [DBID]
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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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