ChemSpider 2D Image | N'-[(E)-{4-[Methyl(phenyl)amino]phenyl}methylene]-4-phenylbutanehydrazide | C24H25N3O

N'-[(E)-{4-[Methyl(phenyl)amino]phenyl}methylene]-4-phenylbutanehydrazide

  • Molecular FormulaC24H25N3O
  • Average mass371.475 Da
  • Monoisotopic mass371.199768 Da
  • ChemSpider ID7872586

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenebutanoic acid, 2-[(1E)-[4-(methylphenylamino)phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{4-[Methyl(phenyl)amino]phenyl}methylen]-4-phenylbutanhydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{4-[Methyl(phenyl)amino]phenyl}methylene]-4-phenylbutanehydrazide [ACD/IUPAC Name]
N'-[(E)-{4-[Méthyl(phényl)amino]phényl}méthylène]-4-phénylbutanehydrazide [French] [ACD/IUPAC Name]
302566-94-5 [RN]
benzenebutanoic acid, [(1E)-[4-(methylphenylamino)phenyl]methylene]hydrazide
LXDZMIBJIZHRIC-NCELDCMTSA-N
MFCD00351489
N'-((1E)-{4-[methyl(phenyl)amino]phenyl}methylene)-4-phenylbutanohydrazide
N'-[(1E)-{4-[methyl(phenyl)amino]phenyl}methylidene]-4-phenylbutanehydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0932/0043657 [DBID]
AG-205/32459027 [DBID]

    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: 1.579
    Molar Refractivity: 116.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7439.38
    ACD/KOC (pH 5.5): 20550.99
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7439.60
    ACD/KOC (pH 7.4): 20551.60
    Polar Surface Area: 45 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 349.9±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-009 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):  0.1086
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.812E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6763
   Biowin2 (Non-Linear Model)     :   0.4221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0926  (months      )
   Biowin4 (Primary Survey Model) :   2.9650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3290
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2547
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 15.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.1956 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.608E+006
      Log Koc:  6.206 

 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 = 3.471 (BCF = 2957)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.237E+008  hours   (3.432E+007 days)
    Half-Life from Model Lake : 8.986E+009  hours   (3.744E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00329         1.19         1000       
   Water     4.64            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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