ChemSpider 2D Image | 2-[4-(4-Chlorobenzyl)-1-piperazinyl]-N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylene}acetohydrazide | C24H32ClN5O2

2-[4-(4-Chlorobenzyl)-1-piperazinyl]-N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylene}acetohydrazide

  • Molecular FormulaC24H32ClN5O2
  • Average mass457.996 Da
  • Monoisotopic mass457.224457 Da
  • ChemSpider ID12272692
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Piperazineacetic acid, 4-[(4-chlorophenyl)methyl]-, 2-[(1E)-[4-(diethylamino)-2-hydroxyphenyl]methylene]hydrazide [ACD/Index Name]
2-[4-(4-Chlorbenzyl)-1-piperazinyl]-N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylen}acetohydrazid [German] [ACD/IUPAC Name]
2-[4-(4-Chlorobenzyl)-1-piperazinyl]-N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylene}acetohydrazide [ACD/IUPAC Name]
2-[4-(4-Chlorobenzyl)-1-pipérazinyl]-N'-{(E)-[4-(diéthylamino)-2-hydroxyphényl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]
2-[4-(4-Chlorobenzyl)piperazin-1-yl]-N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylene}acetohydrazide
N-{(1E)-2-[4-(diethylamino)-2-hydroxyphenyl]-1-azavinyl}-2-{4-[(4-chlorophenyl)methyl]piperazinyl}acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 129.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 97.57
ACD/KOC (pH 5.5): 520.51
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 588.57
ACD/KOC (pH 7.4): 3139.86
Polar Surface Area: 71 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 377.0±7.0 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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1.435
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2029.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -19.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1529
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2724  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1973  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6145
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9135
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 22.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  1.47E+010 
   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 = 415.2239 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.547 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.868E+006
      Log Koc:  6.271 

 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 = 1.974 (BCF = 94.2)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+018  hours   (4.315E+016 days)
    Half-Life from Model Lake :  1.13E+019  hours   (4.707E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       2.93e-009       0.618        1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr




                    

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