ChemSpider 2D Image | N-Benzyl-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamide | C21H27N3O

N-Benzyl-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamide

  • Molecular FormulaC21H27N3O
  • Average mass337.459 Da
  • Monoisotopic mass337.215424 Da
  • ChemSpider ID4971474

More details:

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

1-Piperazineacetamide, 4-(2,3-dimethylphenyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[4-(2,3-diméthylphényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
MFCD05069600
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
N-Benzyl-2-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-acetamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 564.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.2±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 22.12
    ACD/KOC (pH 5.5): 146.76
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 286.52
    ACD/KOC (pH 7.4): 1900.96
    Polar Surface Area: 36 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 306.0±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) =  3.43

 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):  8.69
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1054.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6239
   Biowin2 (Non-Linear Model)     :   0.3579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7619  (months      )
   Biowin4 (Primary Survey Model) :   2.8581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1136
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6317
 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  ): 15.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  991 
   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 = 324.8522 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.707 Min
   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    :  5.499E+004
      Log Koc:  4.740 

 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 = 1.940 (BCF = 87.18)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.598E+010  hours   (2.749E+009 days)
    Half-Life from Model Lake : 7.198E+011  hours   (2.999E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       5.53e-006       0.79         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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