ChemSpider 2D Image | N-(4-Pyridinyl)nicotinamide | C11H9N3O


  • Molecular FormulaC11H9N3O
  • Average mass199.209 Da
  • Monoisotopic mass199.074554 Da
  • ChemSpider ID2311305

More details:

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

3-Pyridinecarboxamide, N-4-pyridinyl- [ACD/Index Name]
N-(4-Pyridinyl)nicotinamid [German] [ACD/IUPAC Name]
N-(4-Pyridinyl)nicotinamide [ACD/IUPAC Name]
N-(4-Pyridinyl)nicotinamide [French] [ACD/IUPAC Name]
5-22-09-00163 [Beilstein]
64479-79-4 [RN]

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

BRN 0151186 [DBID]
ZINC01513093 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 286.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.8±20.4 °C
Index of Refraction: 1.658
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 31.16
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 62.73
Polar Surface Area: 55 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 154.8±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.51E-005 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):  7769
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15400 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5537
   Biowin2 (Non-Linear Model)     :   0.4001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2449
   Biowin6 (MITI Non-Linear Model):   0.0913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7869
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 13.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  21.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6934 E-12 cm3/molecule-sec
      Half-Life =     3.971 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.1
      Log Koc:  2.560 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.954E+011  hours   (1.647E+010 days)
    Half-Life from Model Lake : 4.313E+012  hours   (1.797E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.94e-008       95.3         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr


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