ChemSpider 2D Image | 2-[4-(2-Chlorobenzyl)-1-piperazinyl]-N'-[(E)-2-pyridinylmethylene]acetohydrazide | C19H22ClN5O

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

  • Molecular FormulaC19H22ClN5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275767

  • 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)-2-pyridinylmethylene]hydrazide [ACD/Index Name]
2-[4-(2-Chlorbenzyl)-1-piperazinyl]-N'-[(E)-2-pyridinylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)-1-piperazinyl]-N'-[(E)-2-pyridinylmethylene]acetohydrazide [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)-1-pipérazinyl]-N'-[(E)-2-pyridinylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)piperazin-1-yl]-N'-[(E)-pyridin-2-ylmethylene]acetohydrazide
2-[4-(2-chlorobenzyl)piperazin-1-yl]-N'-[(E)-pyridin-2-ylmethylidene]acetohydrazide
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
315198-46-0 [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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  8014
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0209e+005 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 :   5.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -16.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1770
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4470  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5511  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4626
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2666
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 17.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  1.92E+005 
   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 = 199.9259 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  6.632E+005
      Log Koc:  5.822 

 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 = 0.251 (BCF = 1.784)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+015  hours   (8.664E+013 days)
    Half-Life from Model Lake : 2.268E+016  hours   (9.451E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.67e-009       1.28         1000       
   Water     43.2            4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.83e+003 hr

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