ChemSpider 2D Image | 2-({[4-(2-Fluorophenyl)-1-piperazinyl]acetyl}amino)benzamide | C19H21FN4O2

2-({[4-(2-Fluorophenyl)-1-piperazinyl]acetyl}amino)benzamide

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID4972380

More details:






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

1-Piperazineacetamide, N-[2-(aminocarbonyl)phenyl]-4-(2-fluorophenyl)- [ACD/Index Name]
2-({[4-(2-Fluorophenyl)-1-piperazinyl]acetyl}amino)benzamide [ACD/IUPAC Name]
2-({[4-(2-Fluorphenyl)-1-piperazinyl]acetyl}amino)benzamid [German] [ACD/IUPAC Name]
2-({2-[4-(2-Fluorophényl)-1-pipérazinyl]acétyl}amino)benzamide [French] [ACD/IUPAC Name]
2-({[4-(2-fluorophenyl)piperazin-1-yl]acetyl}amino)benzamide
2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzamide
2-{2-[4-(2-FLUOROPHENYL)PIPERAZIN-1-YL]ACETAMIDO}BENZAMIDE
2-{2-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-acetylamino}-benzamide
MFCD05070673

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 595.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.6±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 7.38
    ACD/KOC (pH 5.5): 106.78
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.42
    ACD/KOC (pH 7.4): 309.90
    Polar Surface Area: 79 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 274.2±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) =  1.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.17E-013  (Modified Grain method)
        Subcooled liquid VP: 2.31E-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):  113.8
           log Kow used: 1.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7647.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.16E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.367E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.99  (KowWin est)
      Log Kaw used:  -14.889  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.879
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2223
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3866  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1819  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0531
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.6669
     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):  3.08E-008 Pa (2.31E-010 mm Hg)
      Log Koa (Koawin est  ): 16.879
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  97.4 
           Octanol/air (Koa) model:  1.86E+004 
       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 = 178.0370 E-12 cm3/molecule-sec
          Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.721 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    :  7635
          Log Koc:  3.883 
    
     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 = 0.830 (BCF = 6.767)
           log Kow used: 1.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.498E+013  hours   (1.457E+012 days)
        Half-Life from Model Lake : 3.816E+014  hours   (1.59E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.24  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.14  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       9.39e-007       1.44         1000       
       Water     23.6            4.32e+003    1000       
       Soil      76.3            8.64e+003    1000       
       Sediment  0.0947          3.89e+004    0          
         Persistence Time: 2.98e+003 hr
    
    
    
    
                        

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