ChemSpider 2D Image | MFCD03091581 | C22H27ClN4O3

MFCD03091581

  • Molecular FormulaC22H27ClN4O3
  • Average mass430.928 Da
  • Monoisotopic mass430.177155 Da
  • ChemSpider ID7913618

  • 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)-(3-ethoxy-2-hydroxyphenyl)methylene]hydrazide
2-[(E)-({[4-(2-Chlorbenzyl)piperazin-4-ium-1-yl]acetyl}hydrazono)methyl]-6-ethoxyphenolat [German] [ACD/IUPAC Name]
2-[(E)-({[4-(2-Chlorobenzyl)piperazin-4-ium-1-yl]acetyl}hydrazono)methyl]-6-ethoxyphenolate [ACD/IUPAC Name]
2-[(E)-({2-[4-(2-Chlorobenzyl)pipérazin-4-ium-1-yl]acétyl}hydrazono)méthyl]-6-éthoxyphénolate [French] [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)piperazin-1-yl]-N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylene]acetohydrazide
MFCD03091581
Piperazinium, 1-[(2-chlorophenyl)methyl]-4-[2-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylene]hydrazinyl]-2-oxoethyl]-, inner salt [ACD/Index Name]
2-(4-(2-CL-BENZYL)-1-PIPERAZINYL)-N'-(3-ETHOXY-2-HO-BENZYLIDENE)ACETOHYDRAZIDE
2-[(E)-(2-{[4-(2-chlorobenzyl)piperazin-4-ium-1-yl]acetyl}hydrazinylidene)methyl]-6-ethoxyphenolate
2-[(E)-[[2-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate
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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: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 32.65
    ACD/KOC (pH 5.5): 272.63
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 127.90
    ACD/KOC (pH 7.4): 1068.11
    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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-014  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  5.601
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17311 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]:  1.498E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -18.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.838
      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)    :  -0.3037
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6071
 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):  7.27E-010 Pa (5.45E-012 mm Hg)
  Log Koa (Koawin est  ): 21.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+003 
       Octanol/air (Koa) model:  1.69E+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 = 240.4835 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  1.47E+006
      Log Koc:  6.167 

 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 = 1.595 (BCF = 39.32)
       log Kow used: 2.98 (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:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       2.09e-009       1.07         1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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