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Search term: MF = 'C_{19}H_{21}N_{3}O_{2}'
ChemSpider 2D Image | N-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}nicotinamide | C19H21N3O2

N-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}nicotinamide

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID4104375

More details:

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

3-Pyridinecarboxamide, N-[2-[(4-methyl-1-piperidinyl)carbonyl]phenyl]- [ACD/Index Name]
N-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}nicotinamid [German] [ACD/IUPAC Name]
N-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}nicotinamide [ACD/IUPAC Name]
N-{2-[(4-Méthyl-1-pipéridinyl)carbonyl]phényl}nicotinamide [French] [ACD/IUPAC Name]
N-{2-[(4-Methylpiperidin-1-yl)carbonyl]phenyl}nicotinamide
875108-96-6 [RN]
AC1NL1UC
AGN-PC-0LJFHU
AKOS000500699
ARONIS010919
More...

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

AN-329/43341747 [DBID]
ZINC06728717 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.8±23.2 °C
    Index of Refraction: 1.620
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.32
    ACD/KOC (pH 5.5): 498.98
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.44
    ACD/KOC (pH 7.4): 500.40
    Polar Surface Area: 62 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 266.6±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-011  (Modified Grain method)
    Subcooled liquid VP: 6.37E-009 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):  49.3
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  715.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.039E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8593
   Biowin2 (Non-Linear Model)     :   0.8967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1619  (months      )
   Biowin4 (Primary Survey Model) :   3.7733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1273
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9422
 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):  8.49E-007 Pa (6.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53 
       Octanol/air (Koa) model:  381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0048 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2462
      Log Koc:  3.391 

 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 = 1.336 (BCF = 21.7)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+011  hours   (6.377E+009 days)
    Half-Life from Model Lake : 1.669E+012  hours   (6.956E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       7.84e-006       6.11         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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