Found 140 results

Search term: MF = 'C_{32}H_{27}N_{3}O'
ChemSpider 2D Image | 4-Methyl-N'-{(E)-[1-(4-methylphenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylene}benzohydrazide | C32H27N3O

4-Methyl-N'-{(E)-[1-(4-methylphenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylene}benzohydrazide

  • Molecular FormulaC32H27N3O
  • Average mass469.576 Da
  • Monoisotopic mass469.215424 Da
  • ChemSpider ID12804223

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Methyl-N'-{(E)-[1-(4-methylphenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
4-Methyl-N'-{(E)-[1-(4-methylphenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylene}benzohydrazide [ACD/IUPAC Name]
4-Méthyl-N'-{(E)-[1-(4-méthylphényl)-2,5-diphényl-1H-pyrrol-3-yl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 2-[(1E)-[1-(4-methylphenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylene]hydrazide [ACD/Index Name]
4-Methyl-benzoic acid (2,5-diphenyl-1-p-tolyl-1H-pyrrol-3-ylmethylene)-hydrazide
4-methyl-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
4-methyl-N'-{(E)-[1-(4-methylphenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylidene}benzohydrazide
4-methyl-N'-{[1-(4-methylphenyl)-2,5-diphenyl-1H-pyrrol-3-yl]methylene}benzohydrazide [ACD/IUPAC Name]
638993-56-3 [RN]

    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: 1.621
    Molar Refractivity: 147.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.15
    ACD/LogD (pH 5.5): 7.19
    ACD/BCF (pH 5.5): 172049.88
    ACD/KOC (pH 5.5): 194651.39
    ACD/LogD (pH 7.4): 7.19
    ACD/BCF (pH 7.4): 172048.92
    ACD/KOC (pH 7.4): 194650.33
    Polar Surface Area: 46 Å2
    Polarizability: 58.6±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 420.3±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-017  (Modified Grain method)
    Subcooled liquid VP: 9.91E-014 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):  0.0001484
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3793e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -15.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.7489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0558  (months      )
   Biowin4 (Primary Survey Model) :   3.0430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4556
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2512
 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):  1.32E-011 Pa (9.91E-014 mm Hg)
  Log Koa (Koawin est  ): 23.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+005 
       Octanol/air (Koa) model:  3.21E+010 
   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 = 207.7120 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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    :  6.027E+008
      Log Koc:  8.780 

 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 = 3.367 (BCF = 2326)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.042E+013  hours   (2.517E+012 days)
    Half-Life from Model Lake : 6.591E+014  hours   (2.746E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000917        1.24         1000       
   Water     1.18            1.44e+003    1000       
   Soil      41.3            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 6.09e+003 hr

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