ChemSpider 2D Image | N-[4-(4-Benzyl-1-piperazinyl)phenyl]acetamide | C19H23N3O

N-[4-(4-Benzyl-1-piperazinyl)phenyl]acetamide

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID833566

More details:

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

116290-76-7 [RN]
Acetamide, N-[4-[4-(phenylmethyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[4-(4-Benzyl-1-piperazinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Benzyl-1-piperazinyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(4-Benzyl-1-pipérazinyl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-[4-(Phenylmethyl)-1-piperazinyl]phenyl]acetamide
MFCD00172728 [MDL number]
N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
N-[4-(4-Benzyl-piperazin-1-yl)-phenyl]-acetamide
N-[4-(4-benzylpiperazino)phenyl]acetamide

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

BAS 06818010 [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: 521.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 269.0±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 2.17
    ACD/KOC (pH 5.5): 26.06
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 33.99
    ACD/KOC (pH 7.4): 408.53
    Polar Surface Area: 36 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 264.1±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-010  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  69.07
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.169E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -13.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5280
   Biowin2 (Non-Linear Model)     :   0.2074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9736  (months      )
   Biowin4 (Primary Survey Model) :   3.0356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1538
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0892
 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):  9.4E-006 Pa (7.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.0349 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.351E+004
      Log Koc:  4.371 

 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 = 1.279 (BCF = 19)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.478E+011  hours   (1.866E+010 days)
    Half-Life from Model Lake : 4.885E+012  hours   (2.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       2.33e-007       1.29         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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