ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide | C19H23N3O2

N-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID844923

More details:






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

191598-99-9 [RN]
1-Piperazineacetamide, N-(4-methoxyphenyl)-4-phenyl- [ACD/Index Name]
MFCD03478512 [MDL number]
N-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-(4-phényl-1-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
JS-2429
N-(4-methoxyphenyl)-2-(4-phenylpiperazino)acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 538.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.5±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 18.26
    ACD/KOC (pH 5.5): 187.58
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.51
    ACD/KOC (pH 7.4): 724.40
    Polar Surface Area: 45 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 275.3±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) =  2.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  495.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  210.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
        Subcooled liquid VP: 3.5E-008 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):  63.3
           log Kow used: 2.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  408.29 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.46E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.530E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.50  (KowWin est)
      Log Kaw used:  -12.998  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.498
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6523
       Biowin2 (Non-Linear Model)     :   0.6639
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8801  (months      )
       Biowin4 (Primary Survey Model) :   3.0897  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0989
       Biowin6 (MITI Non-Linear Model):   0.0206
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8778
     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):  4.67E-006 Pa (3.5E-008 mm Hg)
      Log Koa (Koawin est  ): 15.498
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.643 
           Octanol/air (Koa) model:  773 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.959 
           Mackay model           :  0.981 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 273.8843 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.118 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.033E+004
          Log Koc:  4.014 
    
     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 = 1.228 (BCF = 16.89)
           log Kow used: 2.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.293E+011  hours   (1.789E+010 days)
        Half-Life from Model Lake : 4.684E+012  hours   (1.952E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.10  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.99  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       5.12e-007       0.937        1000       
       Water     14.7            1.44e+003    1000       
       Soil      85.2            2.88e+003    1000       
       Sediment  0.126           1.3e+004     0          
         Persistence Time: 2.37e+003 hr
    
    
    
    
                        

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