ChemSpider 2D Image | N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}nicotinamide | C18H20N4O2

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

  • Molecular FormulaC18H20N4O2
  • Average mass324.377 Da
  • Monoisotopic mass324.158630 Da
  • ChemSpider ID632271

More details:

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

3-Pyridinecarboxamide, N-[2-[(4-methyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}nicotinamid [German] [ACD/IUPAC Name]
N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}nicotinamide [ACD/IUPAC Name]
N-{2-[(4-Méthyl-1-pipérazinyl)carbonyl]phényl}nicotinamide [French] [ACD/IUPAC Name]
329067-90-5 [RN]
AC1LF7F4
AGN-PC-0JVHH7
AKOS003453958
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MolPort-002-804-560
More...

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

BIM-0010107.P001 [DBID]
CBMicro_010189 [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: 451.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.7±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): -0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.47
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.56
    ACD/KOC (pH 7.4): 64.54
    Polar Surface Area: 66 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 257.7±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-011  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  3634
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2321e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.747E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -16.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6536
   Biowin2 (Non-Linear Model)     :   0.4810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9049  (months      )
   Biowin4 (Primary Survey Model) :   3.4838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0271
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0565
 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):  6.21E-007 Pa (4.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7093 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1044
      Log Koc:  3.019 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.223E+014  hours   (3.009E+013 days)
    Half-Life from Model Lake : 7.879E+015  hours   (3.283E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.73e-009       2.06         1000       
   Water     47.5            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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