ChemSpider 2D Image | 4-(2-Methoxyphenyl)-N-(4-methylphenyl)-1-piperazinecarboxamide | C19H23N3O2

4-(2-Methoxyphenyl)-N-(4-methylphenyl)-1-piperazinecarboxamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID2023252

More details:






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

1-Piperazinecarboxamide, 4-(2-methoxyphenyl)-N-(4-methylphenyl)- [ACD/Index Name]
4-(2-Methoxyphenyl)-N-(4-methylphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(2-Methoxyphenyl)-N-(4-methylphenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(2-Méthoxyphényl)-N-(4-méthylphényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(2-methoxyphenyl)-N-(4-methylphenyl)tetrahydropyrazine-1(2H)-carboxamide
[4-(2-methoxyphenyl)piperazinyl]-N-(4-methylphenyl)carboxamide
260553-27-3 [RN]
4-(2-methoxyphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
4-(2-Methoxy-phenyl)-piperazine-1-carboxylic acid p-tolylamide
MFCD01480825

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

ZINC00112374 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 551.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.0±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.63
    ACD/KOC (pH 5.5): 875.07
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.07
    ACD/KOC (pH 7.4): 879.26
    Polar Surface Area: 45 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 271.6±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) =  3.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
        Subcooled liquid VP: 8.7E-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):  5.691
           log Kow used: 3.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.8331 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.31E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.502E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.73  (KowWin est)
      Log Kaw used:  -11.754  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.484
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5739
       Biowin2 (Non-Linear Model)     :   0.2670
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0923  (months      )
       Biowin4 (Primary Survey Model) :   3.0988  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0410
       Biowin6 (MITI Non-Linear Model):   0.0155
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7556
     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):  1.16E-005 Pa (8.7E-008 mm Hg)
      Log Koa (Koawin est  ): 15.484
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.259 
           Octanol/air (Koa) model:  748 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.903 
           Mackay model           :  0.954 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 211.8176 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.606 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9748
          Log Koc:  3.989 
    
     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 = 2.171 (BCF = 148.3)
           log Kow used: 3.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.45E+010  hours   (1.021E+009 days)
        Half-Life from Model Lake : 2.673E+011  hours   (1.114E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              19.41  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.17  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       3.01e-006       1.21         1000       
       Water     8.84            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  1.36            1.3e+004     0          
         Persistence Time: 2.87e+003 hr
    
    
    
    
                        

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