ChemSpider 2D Image | N-[4-(4-Benzyl-1-piperazinyl)phenyl]nicotinamide | C23H24N4O

N-[4-(4-Benzyl-1-piperazinyl)phenyl]nicotinamide

  • Molecular FormulaC23H24N4O
  • Average mass372.463 Da
  • Monoisotopic mass372.195007 Da
  • ChemSpider ID925972

More details:

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

3-Pyridinecarboxamide, N-[4-[4-(phenylmethyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[4-(4-Benzyl-1-piperazinyl)phenyl]nicotinamid [German] [ACD/IUPAC Name]
N-[4-(4-Benzyl-1-piperazinyl)phenyl]nicotinamide [ACD/IUPAC Name]
N-[4-(4-Benzyl-1-pipérazinyl)phényl]nicotinamide [French] [ACD/IUPAC Name]
N-[4-(4-Benzylpiperazin-1-yl)phenyl]nicotinamide
573948-93-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-[4-(4-Benzyl-piperazin-1-yl)-phenyl]-nicotinamide
N-[4-(4-benzylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

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

BAS 06844894 [DBID]
MLS000099535 [DBID]
SMR000074244 [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: 495.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.7±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 5.83
    ACD/KOC (pH 5.5): 57.37
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 72.68
    ACD/KOC (pH 7.4): 715.42
    Polar Surface Area: 48 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 303.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-012  (Modified Grain method)
    Subcooled liquid VP: 7.25E-010 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):  12.86
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -16.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3434
   Biowin2 (Non-Linear Model)     :   0.0204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6201  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3425
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7502
 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):  9.67E-008 Pa (7.25E-010 mm Hg)
  Log Koa (Koawin est  ): 19.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31 
       Octanol/air (Koa) model:  9.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.2702 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.24E+005
      Log Koc:  5.350 

 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 = 1.596 (BCF = 39.43)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+015  hours   (7.9E+013 days)
    Half-Life from Model Lake : 2.068E+016  hours   (8.618E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       2.5e-009        1.29         1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.43e+003 hr

    Click to predict properties on the Chemicalize site


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