ChemSpider 2D Image | 2,4-Dichloro-N-[2-(4-methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]benzamide | C21H25Cl2N3O

2,4-Dichloro-N-[2-(4-methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]benzamide

  • Molecular FormulaC21H25Cl2N3O
  • Average mass406.349 Da
  • Monoisotopic mass405.137482 Da
  • ChemSpider ID18439454

More details:

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

2,4-Dichlor-N-[2-(4-methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[2-(4-methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-[2-(4-méthylphényl)-2-(4-méthyl-1-pipérazinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[2-(4-methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]- [ACD/Index Name]
2,4-dichloro-N-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)benzamide
2,4-dichloro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
898431-14-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.7±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 7.29
ACD/KOC (pH 5.5): 38.38
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 316.26
ACD/KOC (pH 7.4): 1665.71
Polar Surface Area: 36 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 329.0±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.07E-009 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):  1.169
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.782E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -14.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0435
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4917  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3095
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2264
 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):  4.09E-007 Pa (3.07E-009 mm Hg)
  Log Koa (Koawin est  ): 18.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33 
       Octanol/air (Koa) model:  1.21E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5438 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.704E+005
      Log Koc:  5.432 

 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 = 2.347 (BCF = 222.1)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.6E+013  hours   (1.083E+012 days)
    Half-Life from Model Lake : 2.836E+014  hours   (1.182E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       3.38e-008       1.19         1000       
   Water     4.09            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.58            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

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