ChemSpider 2D Image | N'-[(1E)-1-(3-Aminophenyl)ethylidene]-4-methylbenzohydrazide | C16H17N3O

N'-[(1E)-1-(3-Aminophenyl)ethylidene]-4-methylbenzohydrazide

  • Molecular FormulaC16H17N3O
  • Average mass267.326 Da
  • Monoisotopic mass267.137177 Da
  • ChemSpider ID4540232

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-methyl-, 2-[(1E)-1-(3-aminophenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(3-Aminophenyl)ethyliden]-4-methylbenzohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(3-Aminophenyl)ethylidene]-4-methylbenzohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(3-Aminophényl)éthylidène]-4-méthylbenzohydrazide [French] [ACD/IUPAC Name]
316138-61-1 [RN]
4-METHYL-BENZOIC ACID [1-(3-AMINO-PHENYL)-ETHYLIDENE]-HYDRAZIDE
benzoic acid, 4-methyl-, [(1E)-1-(3-aminophenyl)ethylidene]hydrazide
benzoic acid, 4-methyl-, [1-(3-aminophenyl)ethylidene]hydrazide
MFCD01057563
N-[(1E)-2-(3-aminophenyl)-1-azaprop-1-enyl](4-methylphenyl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40224935 [DBID]
ZINC00112541 [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: 1.594
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.28
    ACD/KOC (pH 5.5): 479.90
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.76
    ACD/KOC (pH 7.4): 485.85
    Polar Surface Area: 67 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 42.5±7.0 dyne/cm
    Molar Volume: 234.9±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-007 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):  16.92
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.969E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -10.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4412
   Biowin2 (Non-Linear Model)     :   0.1074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1333
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6565
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 14.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  89.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8033 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5357
      Log Koc:  3.729 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.86E+009  hours   (1.608E+008 days)
    Half-Life from Model Lake : 4.211E+010  hours   (1.755E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.51e-005       1.25         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.984           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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