ChemSpider 2D Image | N'-[(E)-4-Biphenylylmethylene]-2-[4-(4-methylbenzyl)-1-piperazinyl]acetohydrazide | C27H30N4O

N'-[(E)-4-Biphenylylmethylene]-2-[4-(4-methylbenzyl)-1-piperazinyl]acetohydrazide

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID7908512

  • 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)-[1,1'-biphenyl]-4-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-4-Biphenylylmethylen]-2-[4-(4-methylbenzyl)-1-piperazinyl]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-4-Biphenylylmethylene]-2-[4-(4-methylbenzyl)-1-piperazinyl]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-4-Biphénylylméthylène]-2-[4-(4-méthylbenzyl)-1-pipérazinyl]acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-Biphenyl-4-ylmethylene]-2-[4-(4-methylbenzyl)piperazin-1-yl]acetohydrazide
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
497246-27-2 [RN]
N-[(1E)-2-(4-phenylphenyl)-1-azavinyl]-2-{4-[(4-methylphenyl)methyl]piperazinyl}acetamide
N'-[(E)-biphenyl-4-ylmethylidene]-2-[4-(4-methylbenzyl)piperazin-1-yl]acetohydrazide

    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: 1.608
    Molar Refractivity: 131.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 89.44
    ACD/KOC (pH 5.5): 387.00
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1271.97
    ACD/KOC (pH 7.4): 5503.92
    Polar Surface Area: 48 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 380.2±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.6712
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.421 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 :   4.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.362E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -14.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3167
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5927  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5154
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1361
 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):  2.61E-009 Pa (1.96E-011 mm Hg)
  Log Koa (Koawin est  ): 18.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  1.56E+006 
   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 = 211.1781 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  2.454E+007
      Log Koc:  7.390 

 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 = 2.450 (BCF = 281.9)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.546E+013  hours   (1.061E+012 days)
    Half-Life from Model Lake : 2.777E+014  hours   (1.157E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       6.75e-006       1.22         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.16            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

    Click to predict properties on the Chemicalize site


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