ChemSpider 2D Image | N-(8-Quinolinyl)nicotinamide | C15H11N3O

N-(8-Quinolinyl)nicotinamide

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID1714257

More details:






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

3-Pyridinecarboxamide, N-8-quinolinyl- [ACD/Index Name]
N-(8-Chinolinyl)nicotinamid [German] [ACD/IUPAC Name]
N-(8-Quinoléinyl)nicotinamide [French] [ACD/IUPAC Name]
N-(8-Quinolinyl)nicotinamide [ACD/IUPAC Name]
N-(Quinolin-8-yl)nicotinamide
33757-57-2 [RN]
AC1M50PR
AGN-PC-0KEF7Z
CHEMBL1412716
cid_2292984
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-504/07618041 [DBID]
BAS 09577739 [DBID]
MLS000061186 [DBID]
SDCCGMLS-0043993.P002 [DBID]
SMR000069254 [DBID]
ZINC02995956 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 375.2±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.7±20.9 °C
    Index of Refraction: 1.723
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.91
    ACD/KOC (pH 5.5): 295.71
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.99
    ACD/KOC (pH 7.4): 296.92
    Polar Surface Area: 55 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 188.9±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) =  2.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.57E-009  (Modified Grain method)
        Subcooled liquid VP: 2.73E-007 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):  188.9
           log Kow used: 2.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  341.38 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.04E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.935E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.46  (KowWin est)
      Log Kaw used:  -14.079  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.539
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6845
       Biowin2 (Non-Linear Model)     :   0.6277
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3799  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1459
       Biowin6 (MITI Non-Linear Model):   0.0455
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0450
     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):  3.64E-005 Pa (2.73E-007 mm Hg)
      Log Koa (Koawin est  ): 16.539
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0824 
           Octanol/air (Koa) model:  8.49E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.749 
           Mackay model           :  0.868 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  74.2056 E-12 cm3/molecule-sec
          Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.730 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.463E+004
          Log Koc:  4.391 
    
     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 = 1.195 (BCF = 15.67)
           log Kow used: 2.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.531E+012  hours   (1.888E+011 days)
        Half-Life from Model Lake : 4.943E+013  hours   (2.06E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.99  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.89  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       8.85e-009       3.46         1000       
       Water     16.4            900          1000       
       Soil      83.4            1.8e+003     1000       
       Sediment  0.125           8.1e+003     0          
         Persistence Time: 1.63e+003 hr
    
    
    
    
                        

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