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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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