ChemSpider 2D Image | 1-Acetyl-N-(5-methyl-2-pyridinyl)-4-piperidinecarboxamide | C14H19N3O2

1-Acetyl-N-(5-methyl-2-pyridinyl)-4-piperidinecarboxamide

  • Molecular FormulaC14H19N3O2
  • Average mass261.320 Da
  • Monoisotopic mass261.147736 Da
  • ChemSpider ID4971497

More details:






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

1-Acetyl-N-(5-methyl-2-pyridinyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-(5-methyl-2-pyridinyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-Acétyl-N-(5-méthyl-2-pyridinyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-acetyl-N-(5-methyl-2-pyridinyl)- [ACD/Index Name]
1-Acetyl-piperidine-4-carboxylic acid (5-methyl-pyridin-2-yl)-amide
915904-04-0 [RN]
HAU
HR-0352
MFCD08071873

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 526.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.1±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 72.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.54
    ACD/KOC (pH 5.5): 117.69
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.68
    ACD/KOC (pH 7.4): 120.57
    Polar Surface Area: 62 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 216.9±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) =  0.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  452.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.91E-009  (Modified Grain method)
        Subcooled liquid VP: 4.28E-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):  2924
           log Kow used: 0.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.8076e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.07E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.302E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.99  (KowWin est)
      Log Kaw used:  -12.359  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.349
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9435
       Biowin2 (Non-Linear Model)     :   0.9739
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2242  (months      )
       Biowin4 (Primary Survey Model) :   3.7943  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3123
       Biowin6 (MITI Non-Linear Model):   0.0995
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8368
     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):  5.71E-005 Pa (4.28E-007 mm Hg)
      Log Koa (Koawin est  ): 13.349
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0526 
           Octanol/air (Koa) model:  5.48 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.655 
           Mackay model           :  0.808 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.7087 E-12 cm3/molecule-sec
          Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.316 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  619.8
          Log Koc:  2.792 
    
     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: 0.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.846E+010  hours   (3.686E+009 days)
        Half-Life from Model Lake :  9.65E+011  hours   (4.021E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       4.13e-007       6.63         1000       
       Water     43.4            1.44e+003    1000       
       Soil      56.6            2.88e+003    1000       
       Sediment  0.0926          1.3e+004     0          
         Persistence Time: 1.28e+003 hr
    
    
    
    
                        

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