ChemSpider 2D Image | 4-Benzyl-N-(2-methoxyphenyl)-1-piperazinecarboxamide | C19H23N3O2

4-Benzyl-N-(2-methoxyphenyl)-1-piperazinecarboxamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID639799

More details:






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

1-Piperazinecarboxamide, N-(2-methoxyphenyl)-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-N-(2-methoxyphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-Benzyl-N-(2-methoxyphenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-Benzyl-N-(2-méthoxyphényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-benzyl-N-(2-methoxyphenyl)tetrahydro-1(2H)-pyrazinecarboxamide
4-benzyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
4-Benzyl-piperazine-1-carboxylic acid (2-methoxy-phenyl)-amide
MFCD01480623
N-(2-methoxyphenyl)[4-benzylpiperazinyl]carboxamide

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

BAS 05338651 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.8±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 11.25
    ACD/KOC (pH 5.5): 116.75
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 66.24
    ACD/KOC (pH 7.4): 687.39
    Polar Surface Area: 45 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 269.5±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) =  2.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.12  (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):  38.45
           log Kow used: 2.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  54.553 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.35E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.258E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.76  (KowWin est)
      Log Kaw used:  -13.258  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.018
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6474
       Biowin2 (Non-Linear Model)     :   0.5529
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1891  (months      )
       Biowin4 (Primary Survey Model) :   3.1723  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0480
       Biowin6 (MITI Non-Linear Model):   0.0114
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2684
     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  ): 16.018
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.259 
           Octanol/air (Koa) model:  2.56E+003 
       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 = 149.0487 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.861 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    :  8170
          Log Koc:  3.912 
    
     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 = 1.423 (BCF = 26.48)
           log Kow used: 2.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.823E+011  hours   (3.26E+010 days)
        Half-Life from Model Lake : 8.535E+012  hours   (3.556E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.10  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.99  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       1.06e-007       1.72         1000       
       Water     12.2            1.44e+003    1000       
       Soil      87.7            2.88e+003    1000       
       Sediment  0.177           1.3e+004     0          
         Persistence Time: 2.56e+003 hr
    
    
    
    
                        

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