ChemSpider 2D Image | 2,4-Dichloro-N-{3-[(4-methyl-1-piperazinyl)carbonyl]phenyl}benzamide | C19H19Cl2N3O2

2,4-Dichloro-N-{3-[(4-methyl-1-piperazinyl)carbonyl]phenyl}benzamide

  • Molecular FormulaC19H19Cl2N3O2
  • Average mass392.279 Da
  • Monoisotopic mass391.085419 Da
  • ChemSpider ID20732173

More details:

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

2,4-Dichlor-N-{3-[(4-methyl-1-piperazinyl)carbonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-{3-[(4-methyl-1-piperazinyl)carbonyl]phenyl}benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-{3-[(4-méthyl-1-pipérazinyl)carbonyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[3-[(4-methyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
1003138-89-3 [RN]
2,4-dichloro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
2,4-Dichloro-N-[3-(4-methyl-piperazine-1-carbonyl)-phenyl]-benzamide
2,4-dichloro-N-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}benzamide
AGN-PC-0NLZX7
AKOS003555558
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 500.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.7±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 3.57
    ACD/KOC (pH 5.5): 39.29
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 48.15
    ACD/KOC (pH 7.4): 530.05
    Polar Surface Area: 53 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 288.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-012  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  36.46
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.502E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4110
   Biowin2 (Non-Linear Model)     :   0.0313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5558  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1373
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4067
 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):  9.39E-008 Pa (7.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32 
       Octanol/air (Koa) model:  2E+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 = 119.1664 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 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    :  2739
      Log Koc:  3.438 

 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 = 1.078 (BCF = 11.97)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+012  hours   (7.908E+010 days)
    Half-Life from Model Lake :  2.07E+013  hours   (8.627E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       4.25e-006       2.15         1000       
   Water     15.8            4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 3.99e+003 hr

    Click to predict properties on the Chemicalize site


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