ChemSpider 2D Image | 2-[4-(4-Methylbenzyl)-1-piperazinyl]-N'-[(E)-(3-phenoxyphenyl)methylene]acetohydrazide | C27H30N4O2

2-[4-(4-Methylbenzyl)-1-piperazinyl]-N'-[(E)-(3-phenoxyphenyl)methylene]acetohydrazide

  • Molecular FormulaC27H30N4O2
  • Average mass442.553 Da
  • Monoisotopic mass442.236877 Da
  • ChemSpider ID7929953

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazineacetic acid, 4-[(4-methylphenyl)methyl]-, 2-[(1E)-(3-phenoxyphenyl)methylene]hydrazide [ACD/Index Name]
2-[4-(4-Methylbenzyl)-1-piperazinyl]-N'-[(E)-(3-phenoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[4-(4-Methylbenzyl)-1-piperazinyl]-N'-[(E)-(3-phenoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-[4-(4-Méthylbenzyl)-1-pipérazinyl]-N'-[(E)-(3-phénoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-[4-(4-Methylbenzyl)piperazin-1-yl]-N'-[(E)-(3-phenoxyphenyl)methylene]acetohydrazide
[4-(4-Methyl-benzyl)-piperazin-1-yl]-acetic acid (3-phenoxy-benzylidene)-hydrazide
2-[4-(4-methylbenzyl)piperazin-1-yl]-N'-[(E)-(3-phenoxyphenyl)methylidene]acetohydrazide
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
488107-97-7 [RN]
N-[(1E)-2-(3-phenoxyphenyl)-1-azavinyl]-2-{4-[(4-methylphenyl)methyl]piperazinyl}acetamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.603
    Molar Refractivity: 132.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 96.23
    ACD/KOC (pH 5.5): 408.41
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1362.98
    ACD/KOC (pH 7.4): 5784.53
    Polar Surface Area: 57 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 386.7±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.21E-011 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):  0.2998
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.7 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 :   1.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.071E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -15.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4410
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6006  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6467  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3678
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9581
 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):  2.95E-009 Pa (2.21E-011 mm Hg)
  Log Koa (Koawin est  ): 19.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  1.07E+007 
   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 = 220.3084 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.009E+007
      Log Koc:  7.004 

 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 = 2.675 (BCF = 473.3)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.124E+013  hours   (3.802E+012 days)
    Half-Life from Model Lake : 9.953E+014  hours   (4.147E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       1.64e-006       1.17         1000       
   Water     3.69            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  4.19            3.89e+004    0          
     Persistence Time: 8.45e+003 hr

    Click to predict properties on the Chemicalize site


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