ChemSpider 2D Image | N'-[(1E)-1-(4-Chlorophenyl)ethylidene]-4-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]benzohydrazide | C27H20ClN3O2

N'-[(1E)-1-(4-Chlorophenyl)ethylidene]-4-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]benzohydrazide

  • Molecular FormulaC27H20ClN3O2
  • Average mass453.920 Da
  • Monoisotopic mass453.124420 Da
  • ChemSpider ID7943240

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-[(2-oxobenz[cd]indol-1(2H)-yl)methyl]-, 2-[(1E)-1-(4-chlorophenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(4-Chlorophenyl)ethylidene]-4-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]benzohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(4-Chlorophényl)éthylidène]-4-[(2-oxobenzo[cd]indol-1(2H)-yl)méthyl]benzohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-1-(4-Chlorphenyl)ethyliden]-4-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]benzohydrazid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4487.39
ACD/KOC (pH 5.5): 14311.67
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4487.24
ACD/KOC (pH 7.4): 14311.19
Polar Surface Area: 62 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 347.5±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-016  (Modified Grain method)
    Subcooled liquid VP: 3.48E-013 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):  0.0005146
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00098977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.401E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5592
   Biowin2 (Non-Linear Model)     :   0.0595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9352  (months      )
   Biowin4 (Primary Survey Model) :   3.2329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4457
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5570
 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):  4.64E-011 Pa (3.48E-013 mm Hg)
  Log Koa (Koawin est  ): 17.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+004 
       Octanol/air (Koa) model:  8.41E+004 
   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 =  39.9962 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.209 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    :  4.082E+006
      Log Koc:  6.611 

 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 = 4.103 (BCF = 1.268e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+010  hours   (4.192E+008 days)
    Half-Life from Model Lake : 1.097E+011  hours   (4.573E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0501          6.42         1000       
   Water     2.26            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  59.9            1.3e+004     0          
     Persistence Time: 4.4e+003 hr

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