ChemSpider 2D Image | 3-Chloro-4-methyl-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamide | C21H24ClN3O2

3-Chloro-4-methyl-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamide

  • Molecular FormulaC21H24ClN3O2
  • Average mass385.887 Da
  • Monoisotopic mass385.155701 Da
  • ChemSpider ID3517444

More details:

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

3-Chlor-4-methyl-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Chloro-4-methyl-N-[4-(4-propionyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
3-Chloro-4-méthyl-N-[4-(4-propionyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
3-Chloro-4-methyl-N-[4-(4-propionylpiperazin-1-yl)phenyl]benzamide
Benzamide, 3-chloro-4-methyl-N-[4-[4-(1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
3-Chloro-4-methyl-N-[4-(4-propionyl-piperazin-1-yl)-phenyl]-benzamide
688331-46-6 [RN]
QHTOROYJJHVRSA-UHFFFAOYSA-N

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

ZINC04120606 [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: 536.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.1±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 108.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 272.45
    ACD/KOC (pH 5.5): 1918.76
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 276.33
    ACD/KOC (pH 7.4): 1946.04
    Polar Surface Area: 53 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 307.6±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-012  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  3.022
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.848E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6511
   Biowin2 (Non-Linear Model)     :   0.3209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7017  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0336
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3502
 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):  7.19E-008 Pa (5.39E-010 mm Hg)
  Log Koa (Koawin est  ): 15.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.7 
       Octanol/air (Koa) model:  1.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1756 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 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    :  1.724E+004
      Log Koc:  4.237 

 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 = 2.089 (BCF = 122.6)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.043E+010  hours   (3.351E+009 days)
    Half-Life from Model Lake : 8.774E+011  hours   (3.656E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       6.77e-005       2.05         1000       
   Water     4.57            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.695           3.89e+004    0          
     Persistence Time: 7.72e+003 hr

    Click to predict properties on the Chemicalize site


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