ChemSpider 2D Image | N-{2-[4-(4-Fluorobenzoyl)-1-piperazinyl]ethyl}-2-pyridinecarboxamide | C19H21FN4O2

N-{2-[4-(4-Fluorobenzoyl)-1-piperazinyl]ethyl}-2-pyridinecarboxamide

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID1533598

More details:






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

2-Pyridinecarboxamide, N-[2-[4-(4-fluorobenzoyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
N-{2-[4-(4-Fluorbenzoyl)-1-piperazinyl]ethyl}-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-{2-[4-(4-Fluorobenzoyl)-1-piperazinyl]ethyl}-2-pyridinecarboxamide [ACD/IUPAC Name]
N-{2-[4-(4-Fluorobenzoyl)-1-pipérazinyl]éthyl}-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-{2-[4-(4-Fluorobenzoyl)piperazin-1-yl]ethyl}pyridine-2-carboxamide
896596-98-8 [RN]
AC1M0QPT
AGN-PC-0KBCDC
AKOS005430019
AO-365/43264531
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 614.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.5±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.60
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.63
    ACD/KOC (pH 7.4): 49.17
    Polar Surface Area: 66 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 285.3±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) =  0.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  539.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
        Subcooled liquid VP: 2.75E-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):  1107
           log Kow used: 0.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.3701e+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 :   6.57E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.117E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.83  (KowWin est)
      Log Kaw used:  -16.571  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.401
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1716
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4272  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0476
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9250
     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):  3.67E-007 Pa (2.75E-009 mm Hg)
      Log Koa (Koawin est  ): 17.401
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.18 
           Octanol/air (Koa) model:  6.18E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 135.2463 E-12 cm3/molecule-sec
          Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.949 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.564E+004
          Log Koc:  4.194 
    
     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: 0.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.682E+015  hours   (7.01E+013 days)
        Half-Life from Model Lake : 1.835E+016  hours   (7.647E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       2.7e-009        1.9          1000       
       Water     49.1            4.32e+003    1000       
       Soil      50.8            8.64e+003    1000       
       Sediment  0.104           3.89e+004    0          
         Persistence Time: 1.64e+003 hr
    
    
    
    
                        

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