ChemSpider 2D Image | MFCD02075437 | C22H27ClN4O3

MFCD02075437

  • Molecular FormulaC22H27ClN4O3
  • Average mass430.928 Da
  • Monoisotopic mass430.177155 Da
  • ChemSpider ID7960762

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[4-(2-CHLOROBENZYL)-1-PIPERAZINYL]-N'-[(E)-1-(4-HYDROXY-3-METHOXYPHENYL)ETHYLIDENE]ACETOHYDRAZIDE
4-[(1E)-N-{[4-(2-Chlorbenzyl)piperazin-1-ium-1-yl]acetyl}ethanehydrazonoyl]-2-methoxyphenolat [German] [ACD/IUPAC Name]
4-[(1E)-N-{[4-(2-Chlorobenzyl)piperazin-1-ium-1-yl]acetyl}ethanehydrazonoyl]-2-methoxyphenolate [ACD/IUPAC Name]
4-[(1E)-N-{2-[4-(2-Chlorobenzyl)pipérazin-1-ium-1-yl]acétyl}ethanehydrazonoyl]-2-méthoxyphénolate [French] [ACD/IUPAC Name]
MFCD02075437
Piperazinium, 4-[(2-chlorophenyl)methyl]-1-[2-[(2E)-2-[1-(4-hydroxy-3-methoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]-, inner salt [ACD/Index Name]
1-Piperazineacetic acid, 4-[(2-chlorophenyl)methyl]-, 2-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]hydrazide
2-[4-(2-chlorobenzyl)piperazin-1-yl]-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
315198-84-6 [RN]
4-[(1E)-1-(2-{[4-(2-chlorobenzyl)piperazin-1-ium-1-yl]acetyl}hydrazinylidene)ethyl]-2-methoxyphenolate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 13.72
    ACD/KOC (pH 5.5): 146.64
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 59.38
    ACD/KOC (pH 7.4): 634.52
    Polar Surface Area: 81 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-014  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  6.215
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8529.9 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 :   3.39E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -18.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1972
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5289  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6015  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3430
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7457
 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):  8.92E-010 Pa (6.69E-012 mm Hg)
  Log Koa (Koawin est  ): 21.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+003 
       Octanol/air (Koa) model:  1.51E+009 
   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 = 232.8293 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   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    :  1.29E+006
      Log Koc:  6.111 

 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 = 1.554 (BCF = 35.8)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.585E+017  hours   (1.494E+016 days)
    Half-Life from Model Lake : 3.911E+018  hours   (1.63E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.73e-009       1.1          1000       
   Water     7.33            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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