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

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

  • Molecular FormulaC21H24ClN3O2
  • Average mass385.887 Da
  • Monoisotopic mass385.155701 Da
  • ChemSpider ID3138327

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

3-Chlor-N-[4-(4-isobutyryl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Chloro-N-[4-(4-isobutyryl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
3-Chloro-N-[4-(4-isobutyryl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
3-Chloro-N-[4-(4-isobutyrylpiperazin-1-yl)phenyl]benzamide
Benzamide, 3-chloro-N-[4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
3-Chloro-N-[4-(4-isobutyryl-piperazin-1-yl)-phenyl]-benzamide
3-chloro-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
3-chloro-N-{4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}benzamide
672914-11-3 [RN]
AC1N0E42
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04738628 [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: 524.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.8±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 290.46
    ACD/KOC (pH 5.5): 2011.49
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 293.17
    ACD/KOC (pH 7.4): 2030.30
    Polar Surface Area: 53 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 308.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-012  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  3.9
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.960E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5965
   Biowin2 (Non-Linear Model)     :   0.2097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7766  (months      )
   Biowin4 (Primary Survey Model) :   3.2485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1665
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3453
 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):  1.09E-007 Pa (8.16E-010 mm Hg)
  Log Koa (Koawin est  ): 15.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.6 
       Octanol/air (Koa) model:  1.08E+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 = 125.5478 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.646E+004
      Log Koc:  4.216 

 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 = 1.989 (BCF = 97.45)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.687E+010  hours   (2.786E+009 days)
    Half-Life from Model Lake : 7.295E+011  hours   (3.039E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000145        2.04         1000       
   Water     9.23            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.775           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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