ChemSpider 2D Image | 2-[4-(2-Chlorobenzyl)-1-piperazinyl]-N'-[(E)-(4-ethylphenyl)methylene]acetohydrazide | C22H27ClN4O

2-[4-(2-Chlorobenzyl)-1-piperazinyl]-N'-[(E)-(4-ethylphenyl)methylene]acetohydrazide

  • Molecular FormulaC22H27ClN4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275558

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazineacetic acid, 4-[(2-chlorophenyl)methyl]-, 2-[(1E)-(4-ethylphenyl)methylene]hydrazide [ACD/Index Name]
2-[4-(2-Chlorbenzyl)-1-piperazinyl]-N'-[(E)-(4-ethylphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)-1-piperazinyl]-N'-[(E)-(4-ethylphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)-1-pipérazinyl]-N'-[(E)-(4-éthylphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)piperazin-1-yl]-N'-[(E)-(4-ethylphenyl)methylene]acetohydrazide
2-[4-(2-chlorobenzyl)piperazin-1-yl]-N'-[(E)-(4-ethylphenyl)methylidene]acetohydrazide
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-ethylphenyl)methylideneamino]acetamide
315186-27-7 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  3.432
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  357.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.810E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -13.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0194
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4623  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5649
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1090
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  2.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9798 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  2.075E+006
      Log Koc:  6.317 

 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 = 1.966 (BCF = 92.51)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+012  hours   (8.014E+010 days)
    Half-Life from Model Lake : 2.098E+013  hours   (8.743E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       1.35e-006       1.25         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

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