ChemSpider 2D Image | N-(4-{[(2E)-2-(4-Chlorobenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide | C22H18ClN3O2

N-(4-{[(2E)-2-(4-Chlorobenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide

  • Molecular FormulaC22H18ClN3O2
  • Average mass391.850 Da
  • Monoisotopic mass391.108765 Da
  • ChemSpider ID7840175

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-[(2-methylbenzoyl)amino]-, 2-[(1E)-(4-chlorophenyl)methylene]hydrazide [ACD/Index Name]
N-(4-{[(2E)-2-(4-Chlorbenzyliden)hydrazino]carbonyl}phenyl)-2-methylbenzamid [German] [ACD/IUPAC Name]
N-(4-{[(2E)-2-(4-Chlorobenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide [ACD/IUPAC Name]
N-(4-{[(2E)-2-(4-Chlorobenzylidène)hydrazino]carbonyl}phényl)-2-méthylbenzamide [French] [ACD/IUPAC Name]
356764-63-1 [RN]
benzoic acid, 4-[(2-methylbenzoyl)amino]-, [(1E)-(4-chlorophenyl)methylene]hydrazide
benzoic acid, 4-[(2-methylbenzoyl)amino]-, [(4-chlorophenyl)methylene]hydrazide
MFCD02005152
N-(4-{[(2E)-2-(4-chlorobenzylidene)hydrazinyl]carbonyl}phenyl)-2-methylbenzamide
N-(4-{N-[(1E)-2-(4-chlorophenyl)-1-azavinyl]carbamoyl}phenyl)(2-methylphenyl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02983721 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 111.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1123.81
    ACD/KOC (pH 5.5): 5312.32
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1123.78
    ACD/KOC (pH 7.4): 5312.18
    Polar Surface Area: 71 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 318.2±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.3465
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.512E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.2137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9976  (months      )
   Biowin4 (Primary Survey Model) :   3.2539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1905
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6179
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 15.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  2.04E+003 
   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 =  25.1856 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.096 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    :  4.343E+004
      Log Koc:  4.638 

 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 = 2.904 (BCF = 800.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.22E+009  hours   (3.425E+008 days)
    Half-Life from Model Lake : 8.967E+010  hours   (3.736E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0507          10.2         1000       
   Water     8.08            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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