ChemSpider 2D Image | 3-(4-Benzyl-1-piperazinyl)-N-(3-chlorophenyl)propanamide | C20H24ClN3O

3-(4-Benzyl-1-piperazinyl)-N-(3-chlorophenyl)propanamide

  • Molecular FormulaC20H24ClN3O
  • Average mass357.877 Da
  • Monoisotopic mass357.160797 Da
  • ChemSpider ID570347

More details:

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

1-Piperazinepropanamide, N-(3-chlorophenyl)-4-(phenylmethyl)- [ACD/Index Name]
3-(4-Benzyl-1-piperazinyl)-N-(3-chlorophenyl)propanamide [ACD/IUPAC Name]
3-(4-Benzyl-1-pipérazinyl)-N-(3-chlorophényl)propanamide [French] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperazinyl)-N-(3-chlorphenyl)propanamid [German] [ACD/IUPAC Name]
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)propanamide
3-(4-Benzyl-piperazin-1-yl)-N-(3-chloro-phenyl)-propionamide
3-(4-benzylpiperazino)-N-(3-chlorophenyl)propionamide
332374-99-9 [RN]

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

BAS 01508429 [DBID]
MLS000068332 [DBID]
SMR000010584 [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: 544.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.8±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 5.93
    ACD/KOC (pH 5.5): 47.42
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 129.05
    ACD/KOC (pH 7.4): 1031.83
    Polar Surface Area: 36 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 293.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  25.67
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  500.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -14.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3225
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6599  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1934
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3599
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 17.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  4.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.7397 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.886E+004
      Log Koc:  4.770 

 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 = 1.405 (BCF = 25.42)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+013  hours   (6.546E+011 days)
    Half-Life from Model Lake : 1.714E+014  hours   (7.141E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.84e-008       1.11         1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

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