ChemSpider 2D Image | 2-(4-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-1-piperazinyl)-N-[4-(diethylamino)phenyl]acetamide | C24H32ClN5O2

2-(4-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-1-piperazinyl)-N-[4-(diethylamino)phenyl]acetamide

  • Molecular FormulaC24H32ClN5O2
  • Average mass457.996 Da
  • Monoisotopic mass457.224457 Da
  • ChemSpider ID13163402

More details:






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

1,4-Piperazinediacetamide, N1-(4-chlorophenyl)-N4-[4-(diethylamino)phenyl]- [ACD/Index Name]
2-(4-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-1-piperazinyl)-N-[4-(diethylamino)phenyl]acetamide [ACD/IUPAC Name]
2-(4-{2-[(4-Chlorophényl)amino]-2-oxoéthyl}-1-pipérazinyl)-N-[4-(diéthylamino)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-{2-[(4-Chlorphenyl)amino]-2-oxoethyl}-1-piperazinyl)-N-[4-(diethylamino)phenyl]acetamid [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 697.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.7±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 19.83
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 100.39
ACD/KOC (pH 7.4): 769.41
Polar Surface Area: 68 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 368.6±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  5.804
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -16.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.159
      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)    :  -0.3024
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.2252
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 19.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  3.54E+006 
   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 = 285.7631 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.949 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    :  2.826E+005
      Log Koc:  5.451 

 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 = 1.427 (BCF = 26.72)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+015  hours   (5.355E+013 days)
    Half-Life from Model Lake : 1.402E+016  hours   (5.841E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       3.72e-006       0.898        1000       
   Water     8.84            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.139           3.89e+004    0          
     Persistence Time: 5.69e+003 hr




                    

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