ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-[3-chloro-4-(4-propionyl-1-piperazinyl)phenyl]acetamide | C21H23Cl2N3O2

2-(4-Chlorophenyl)-N-[3-chloro-4-(4-propionyl-1-piperazinyl)phenyl]acetamide

  • Molecular FormulaC21H23Cl2N3O2
  • Average mass420.332 Da
  • Monoisotopic mass419.116730 Da
  • ChemSpider ID5656813

More details:

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

2-(4-Chlorophenyl)-N-[3-chloro-4-(4-propionyl-1-piperazinyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-[3-chloro-4-(4-propionyl-1-pipérazinyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-N-[3-chloro-4-(4-propionylpiperazin-1-yl)phenyl]acetamide
2-(4-Chlorphenyl)-N-[3-chlor-4-(4-propionyl-1-piperazinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-chloro-N-[3-chloro-4-[4-(1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
2-(4-chlorophenyl)-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
2-(4-Chloro-phenyl)-N-[3-chloro-4-(4-propionyl-piperazin-1-yl)-phenyl]-acetamide
878960-85-1 [RN]
N-[3-CHLORO-4-(4-PROPANOYLPIPERAZIN-1-YL)PHENYL]-2-(4-CHLOROPHENYL)ACETAMIDE

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

ZINC04710904 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 662.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 354.4±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 112.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 633.40
    ACD/KOC (pH 5.5): 3513.78
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 639.86
    ACD/KOC (pH 7.4): 3549.64
    Polar Surface Area: 53 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 318.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-010 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):  1.235
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2947 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.633E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -12.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4523
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4190  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9649  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2270
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5025
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 16.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  1.04E+004 
   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 =  71.7750 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 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    :  7.627E+004
      Log Koc:  4.882 

 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 = 2.246 (BCF = 176.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.062E+011  hours   (1.276E+010 days)
    Half-Life from Model Lake : 3.341E+012  hours   (1.392E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       5.77e-005       3.58         1000       
   Water     4.25            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.15            3.89e+004    0          
     Persistence Time: 7.95e+003 hr

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