ChemSpider 2D Image | N-(4-Methoxybenzyl)-2-(4-phenyl-1-piperazinyl)acetamide | C20H25N3O2

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

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID2857757

More details:






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

1-Piperazineacetamide, N-[(4-methoxyphenyl)methyl]-4-phenyl- [ACD/Index Name]
MFCD04121597 [MDL number]
N-(4-Methoxybenzyl)-2-(4-phenyl-1-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-2-(4-phenyl-1-piperazinyl)acetamide [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-2-(4-phényl-1-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
882749-06-6 [RN]
JS-2612
N-(4-methoxybenzyl)-2-(4-phenylpiperazin-1-yl)acetamide
N-(4-Methoxy-benzyl)-2-(4-phenyl-piperazin-1-yl)-acetamide
N-(4-methoxybenzyl)-2-(4-phenylpiperazino)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 560.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.9±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 13.51
    ACD/KOC (pH 5.5): 150.40
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.16
    ACD/KOC (pH 7.4): 591.60
    Polar Surface Area: 45 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 297.5±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) =  2.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  507.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
        Subcooled liquid VP: 1.78E-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):  62.07
           log Kow used: 2.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5610 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.90E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.180E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.42  (KowWin est)
      Log Kaw used:  -13.491  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.911
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6456
       Biowin2 (Non-Linear Model)     :   0.6181
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8491  (months      )
       Biowin4 (Primary Survey Model) :   3.0694  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0015
       Biowin6 (MITI Non-Linear Model):   0.0122
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8851
     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):  2.37E-006 Pa (1.78E-008 mm Hg)
      Log Koa (Koawin est  ): 15.911
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.26 
           Octanol/air (Koa) model:  2E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.979 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 298.1633 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.829 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.432E+004
          Log Koc:  4.156 
    
     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 = 1.160 (BCF = 14.45)
           log Kow used: 2.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.365E+012  hours   (5.689E+010 days)
        Half-Life from Model Lake :  1.49E+013  hours   (6.206E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.89  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.79  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       3.37e-007       0.861        1000       
       Water     15.7            1.44e+003    1000       
       Soil      84.2            2.88e+003    1000       
       Sediment  0.116           1.3e+004     0          
         Persistence Time: 2.3e+003 hr
    
    
    
    
                        

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