ChemSpider 2D Image | 2-(1-{[4-(4-Chlorophenyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)-N-phenylacetamide | C24H28ClN5O3

2-(1-{[4-(4-Chlorophenyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)-N-phenylacetamide

  • Molecular FormulaC24H28ClN5O3
  • Average mass469.964 Da
  • Monoisotopic mass469.188080 Da
  • ChemSpider ID17587247

More details:

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

2-(1-{[4-(4-Chlorophenyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)-N-phenylacetamide [ACD/IUPAC Name]
2-(1-{[4-(4-Chlorphenyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)-N-phenylacetamid [German] [ACD/IUPAC Name]
2-(1-{2-[4-(4-Chlorophényl)-1-pipérazinyl]acétyl}-3-oxo-2-pipérazinyl)-N-phénylacétamide [French] [ACD/IUPAC Name]
2-Piperazineacetamide, 1-[2-[4-(4-chlorophenyl)-1-piperazinyl]acetyl]-3-oxo-N-phenyl- [ACD/Index Name]
1032620-65-7 [RN]
2-(1-{[4-(4-chlorophenyl)piperazin-1-yl]acetyl}-3-oxopiperazin-2-yl)-N-phenylacetamide
2-(1-{2-[4-(4-Chloro-phenyl)-piperazin-1-yl]-acetyl}-3-oxo-piperazin-2-yl)-N-phenyl-acetamide
2-[1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-phenylacetamide
2-piperazineacetamide, 1-[[4-(4-chlorophenyl)-1-piperazinyl]acetyl]-3-oxo-N-phenyl-

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 791.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 115.1±3.0 kJ/mol
    Flash Point: 432.5±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 126.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 6.77
    ACD/KOC (pH 5.5): 117.72
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.42
    ACD/KOC (pH 7.4): 198.40
    Polar Surface Area: 85 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 360.6±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-017  (Modified Grain method)
    Subcooled liquid VP: 3.67E-014 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):  395.7
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -20.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.4370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3038  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1660
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6889
 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):  4.89E-012 Pa (3.67E-014 mm Hg)
  Log Koa (Koawin est  ): 20.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E+005 
       Octanol/air (Koa) model:  1.46E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.3748 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.409E+005
      Log Koc:  5.733 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.131E+018  hours   (3.805E+017 days)
    Half-Life from Model Lake : 9.962E+019  hours   (4.151E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.43e-008       1.13         1000       
   Water     51.4            4.32e+003    1000       
   Soil      48.5            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement