ChemSpider 2D Image | 3-(4-Benzyl-1-piperazinyl)-N-(2-methylphenyl)propanamide | C21H27N3O

3-(4-Benzyl-1-piperazinyl)-N-(2-methylphenyl)propanamide

  • Molecular FormulaC21H27N3O
  • Average mass337.459 Da
  • Monoisotopic mass337.215424 Da
  • ChemSpider ID675453

More details:

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

1-Piperazinepropanamide, N-(2-methylphenyl)-4-(phenylmethyl)- [ACD/Index Name]
3-(4-Benzyl-1-piperazinyl)-N-(2-methylphenyl)propanamid [German] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperazinyl)-N-(2-methylphenyl)propanamide [ACD/IUPAC Name]
3-(4-Benzyl-1-pipérazinyl)-N-(2-méthylphényl)propanamide [French] [ACD/IUPAC Name]
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)propanamide
3-(4-Benzyl-piperazin-1-yl)-N-o-tolyl-propionamide
429623-88-1 [RN]
N-(2-methylphenyl)-3-[4-benzylpiperazinyl]propanamide

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

BAS 03086598 [DBID]
MLS000110786 [DBID]
SMR000106715 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 520.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.3±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 2.26
    ACD/KOC (pH 5.5): 23.56
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 50.33
    ACD/KOC (pH 7.4): 524.49
    Polar Surface Area: 36 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 298.2±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  125
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  691.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5693
   Biowin2 (Non-Linear Model)     :   0.2384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8368  (months      )
   Biowin4 (Primary Survey Model) :   2.9266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0974
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3294
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 16.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  6.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3621 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   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    :  6.009E+004
      Log Koc:  4.779 

 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 = 0.897 (BCF = 7.88)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+013  hours   (4.268E+011 days)
    Half-Life from Model Lake : 1.117E+014  hours   (4.656E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       5.11e-008       1.08         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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