ChemSpider 2D Image | 1-Benzyl-N'-{(1E)-1-[4-(1H-imidazol-1-yl)phenyl]ethylidene}-2,3-dimethyl-1H-indole-5-carbohydrazide | C29H27N5O

1-Benzyl-N'-{(1E)-1-[4-(1H-imidazol-1-yl)phenyl]ethylidene}-2,3-dimethyl-1H-indole-5-carbohydrazide

  • Molecular FormulaC29H27N5O
  • Average mass461.558 Da
  • Monoisotopic mass461.221558 Da
  • ChemSpider ID4570727

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Benzyl-N'-{(1E)-1-[4-(1H-imidazol-1-yl)phenyl]ethyliden}-2,3-dimethyl-1H-indol-5-carbohydrazid [German] [ACD/IUPAC Name]
1-Benzyl-N'-{(1E)-1-[4-(1H-imidazol-1-yl)phenyl]ethylidene}-2,3-dimethyl-1H-indole-5-carbohydrazide [ACD/IUPAC Name]
1-Benzyl-N'-{(1E)-1-[4-(1H-imidazol-1-yl)phényl]éthylidène}-2,3-diméthyl-1H-indole-5-carbohydrazide [French] [ACD/IUPAC Name]
1H-Indole-5-carboxylic acid, 2,3-dimethyl-1-(phenylmethyl)-, 2-[(1E)-1-[4-(1H-imidazol-1-yl)phenyl]ethylidene]hydrazide [ACD/Index Name]
1-Benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid [1-(4-imidazol-1-yl-phenyl)-ethylidene]-hydrazide
MFCD02609646
N-[(1E)-2-(4-imidazolylphenyl)-1-azaprop-1-enyl][2,3-dimethyl-1-benzylindol-5-yl]carboxamide

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: 1.649
Molar Refractivity: 140.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3371.44
ACD/KOC (pH 5.5): 10464.62
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4908.30
ACD/KOC (pH 7.4): 15234.89
Polar Surface Area: 64 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 386.7±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-017  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  0.0009287
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00083939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -16.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7652
   Biowin2 (Non-Linear Model)     :   0.3561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0515  (months      )
   Biowin4 (Primary Survey Model) :   3.0496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5101
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2076
 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):  5.07E-012 Pa (3.8E-014 mm Hg)
  Log Koa (Koawin est  ): 23.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+005 
       Octanol/air (Koa) model:  1.64E+011 
   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 = 251.7820 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  3.175E+007
      Log Koc:  7.502 

 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 = 4.563 (BCF = 3.654e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+015  hours   (9.46E+013 days)
    Half-Life from Model Lake : 2.477E+016  hours   (1.032E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       7.21e-005       1.02         1000       
   Water     1.25            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

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