ChemSpider 2D Image | N-(4-Chlorobenzyl)-N'-{2-[4-(dimethylamino)phenyl]-2-(4-methyl-1-piperazinyl)ethyl}ethanediamide | C24H32ClN5O2

N-(4-Chlorobenzyl)-N'-{2-[4-(dimethylamino)phenyl]-2-(4-methyl-1-piperazinyl)ethyl}ethanediamide

  • Molecular FormulaC24H32ClN5O2
  • Average mass457.996 Da
  • Monoisotopic mass457.224457 Da
  • ChemSpider ID18450823

More details:

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

Ethanediamide, N1-[(4-chlorophenyl)methyl]-N2-[2-[4-(dimethylamino)phenyl]-2-(4-methyl-1-piperazinyl)ethyl]- [ACD/Index Name]
N-(4-Chlorbenzyl)-N'-{2-[4-(dimethylamino)phenyl]-2-(4-methyl-1-piperazinyl)ethyl}ethandiamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-N'-{2-[4-(dimethylamino)phenyl]-2-(4-methyl-1-piperazinyl)ethyl}ethanediamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-N'-{2-[4-(diméthylamino)phényl]-2-(4-méthyl-1-pipérazinyl)éthyl}éthanediamide [French] [ACD/IUPAC Name]
923065-19-4 [RN]
N'-[(4-chlorophenyl)methyl]-N-{2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl}ethanediamide
N1-(4-chlorobenzyl)-N2-(2-(4-(dimethylamino)phenyl)-2-(4-methylpiperazin-1-yl)ethyl)oxalamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 128.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 9.91
ACD/KOC (pH 7.4): 137.52
Polar Surface Area: 68 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 376.2±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.83E-012 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):  29.8
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7374e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.490E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -19.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1516
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1076  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5685  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5156
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.3570
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 21.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  4.52E+008 
   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 = 420.2617 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.325 Min
   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    :  2.266E+004
      Log Koc:  4.355 

 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 = 0.786 (BCF = 6.113)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+018  hours   (4.62E+016 days)
    Half-Life from Model Lake :  1.21E+019  hours   (5.04E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       5.56e-009       0.611        1000       
   Water     25.3            4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.83e+003 hr

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