ChemSpider 2D Image | 2-(4-Methyl-1-piperazinyl)-N-(4-phenoxyphenyl)acetamide | C19H23N3O2

2-(4-Methyl-1-piperazinyl)-N-(4-phenoxyphenyl)acetamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID667161

More details:






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

1-Piperazineacetamide, 4-methyl-N-(4-phenoxyphenyl)- [ACD/Index Name]
2-(4-Methyl-1-piperazinyl)-N-(4-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Methyl-1-piperazinyl)-N-(4-phenoxyphenyl)acetamide [ACD/IUPAC Name]
2-(4-Méthyl-1-pipérazinyl)-N-(4-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-methylpiperazin-1-yl)-N-(4-phenoxyphenyl)acetamide
2-(4-Methyl-piperazin-1-yl)-N-(4-phenoxy-phenyl)-acetamide
2-(4-methylpiperazino)-N-(4-phenoxyphenyl)acetamide
2-(4-methylpiperazinyl)-N-(4-phenoxyphenyl)acetamide
69837-92-9 [RN]
C19H23N3O2
More...

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

BAS 05288951 [DBID]
MLS000063077 [DBID]
SMR000072043 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.8±28.7 °C
    Index of Refraction: 1.602
    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: 3.02
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.76
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 19.78
    ACD/KOC (pH 7.4): 245.38
    Polar Surface Area: 45 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 277.7±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) =  2.35
    
     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):  86.13
           log Kow used: 2.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16457 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.88E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.859E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.35  (KowWin est)
      Log Kaw used:  -13.800  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.150
          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  ): 16.150
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.643 
           Octanol/air (Koa) model:  3.47E+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 = 199.8525 E-12 cm3/molecule-sec
          Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.642 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    :  7259
          Log Koc:  3.861 
    
     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 = 1.107 (BCF = 12.8)
           log Kow used: 2.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.722E+012  hours   (1.134E+011 days)
        Half-Life from Model Lake :  2.97E+013  hours   (1.237E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.73  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.64  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       8.55e-008       1.28         1000       
       Water     16.7            1.44e+003    1000       
       Soil      83.2            2.88e+003    1000       
       Sediment  0.109           1.3e+004     0          
         Persistence Time: 2.23e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement