ChemSpider 2D Image | 2-[4-(4-Methoxyphenyl)-1-piperazinyl]-N-(3-methylphenyl)acetamide | C20H25N3O2

2-[4-(4-Methoxyphenyl)-1-piperazinyl]-N-(3-methylphenyl)acetamide

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID754336

More details:






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

1-Piperazineacetamide, 4-(4-methoxyphenyl)-N-(3-methylphenyl)- [ACD/Index Name]
2-[4-(4-Methoxyphenyl)-1-piperazinyl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(4-Methoxyphenyl)-1-piperazinyl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[4-(4-Méthoxyphényl)-1-pipérazinyl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-N-m-tolyl-acetamide
483350-83-0 [RN]
CHEMBL184772
MFCD02744029

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

ASN 03156334 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 553.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.7±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 3.77
    ACD/KOC (pH 5.5): 40.91
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 50.34
    ACD/KOC (pH 7.4): 546.43
    Polar Surface Area: 45 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 291.6±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) =  3.05
    
     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):  17.79
           log Kow used: 3.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  127.04 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.71E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.117E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.05  (KowWin est)
      Log Kaw used:  -12.955  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.005
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5722
       Biowin2 (Non-Linear Model)     :   0.3229
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7523  (months      )
       Biowin4 (Primary Survey Model) :   2.9960  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0904
       Biowin6 (MITI Non-Linear Model):   0.0166
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.3723
     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  ): 16.005
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.26 
           Octanol/air (Koa) model:  2.48E+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 = 275.4019 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.963 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    :  1.674E+004
          Log Koc:  4.224 
    
     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 = 1.649 (BCF = 44.58)
           log Kow used: 3.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.98E+011  hours   (1.658E+010 days)
        Half-Life from Model Lake : 4.342E+012  hours   (1.809E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.14  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.01  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       9.82e-007       0.932        1000       
       Water     10.5            1.44e+003    1000       
       Soil      89.2            2.88e+003    1000       
       Sediment  0.296           1.3e+004     0          
         Persistence Time: 2.7e+003 hr
    
    
    
    
                        

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