ChemSpider 2D Image | N-[2-(4-Methyl-1-piperazinyl)phenyl]-2-phenoxyacetamide | C19H23N3O2

N-[2-(4-Methyl-1-piperazinyl)phenyl]-2-phenoxyacetamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID1052772

More details:






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

Acetamide, N-[2-(4-methyl-1-piperazinyl)phenyl]-2-phenoxy- [ACD/Index Name]
N-[2-(4-Methyl-1-piperazinyl)phenyl]-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-[2-(4-Methyl-1-piperazinyl)phenyl]-2-phenoxyacetamide [ACD/IUPAC Name]
N-[2-(4-Méthyl-1-pipérazinyl)phényl]-2-phénoxyacétamide [French] [ACD/IUPAC Name]
N-[2-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
717831-96-4 [RN]
N-[2-(4-Methyl-piperazin-1-yl)-phenyl]-2-phenoxy-acetamide

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

MLS000538500 [DBID]
SMR000144537 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.5±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.67
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 15.35
    ACD/KOC (pH 7.4): 194.49
    Polar Surface Area: 45 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 51.1±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) =  2.59
    
     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):  53.31
           log Kow used: 2.59 (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 :   8.72E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.004E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.59  (KowWin est)
      Log Kaw used:  -13.448  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.038
          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  ): 16.038
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.643 
           Octanol/air (Koa) model:  2.68E+003 
       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 = 212.4435 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.604 Hrs
       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    :  1.007E+004
          Log Koc:  4.003 
    
     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 = 1.295 (BCF = 19.72)
           log Kow used: 2.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.211E+012  hours   (5.047E+010 days)
        Half-Life from Model Lake : 1.321E+013  hours   (5.505E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.38  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.27  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       1.76e-007       1.21         1000       
       Water     13.7            1.44e+003    1000       
       Soil      86.2            2.88e+003    1000       
       Sediment  0.139           1.3e+004     0          
         Persistence Time: 2.44e+003 hr
    
    
    
    
                        

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