ChemSpider 2D Image | N-{4-[4-(4-Methoxybenzoyl)-1-piperazinyl]phenyl}nicotinamide | C24H24N4O3

N-{4-[4-(4-Methoxybenzoyl)-1-piperazinyl]phenyl}nicotinamide

  • Molecular FormulaC24H24N4O3
  • Average mass416.472 Da
  • Monoisotopic mass416.184845 Da
  • ChemSpider ID4965250

More details:

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

3-Pyridinecarboxamide, N-[4-[4-(4-methoxybenzoyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-{4-[4-(4-Methoxybenzoyl)-1-piperazinyl]phenyl}nicotinamid [German] [ACD/IUPAC Name]
N-{4-[4-(4-Methoxybenzoyl)-1-piperazinyl]phenyl}nicotinamide [ACD/IUPAC Name]
N-{4-[4-(4-Méthoxybenzoyl)-1-pipérazinyl]phényl}nicotinamide [French] [ACD/IUPAC Name]
N-{4-[4-(4-Methoxybenzoyl)piperazin-1-yl]phenyl}nicotinamide
N-{4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl}pyridine-3-carboxamide
895088-31-0 [RN]
AC1O5SPQ
AGN-PC-0LTTSD
CHEMBL1504178
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06697291 [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: 590.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.0±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 119.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 21.71
    ACD/KOC (pH 5.5): 305.03
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.30
    ACD/KOC (pH 7.4): 341.41
    Polar Surface Area: 75 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 325.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-011 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):  43.41
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.636E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -17.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7416
   Biowin2 (Non-Linear Model)     :   0.7036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6433  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0188
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2602
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 19.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  3.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.2236 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.26E+004
      Log Koc:  4.354 

 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 = 0.874 (BCF = 7.486)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.915E+015  hours   (2.465E+014 days)
    Half-Life from Model Lake : 6.453E+016  hours   (2.689E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1e-007          1.79         1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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