ChemSpider 2D Image | N'-[(E)-(1,2-Diphenyl-1H-indol-3-yl)methylene]-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide | C30H23N5O

N'-[(E)-(1,2-Diphenyl-1H-indol-3-yl)methylene]-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide

  • Molecular FormulaC30H23N5O
  • Average mass469.536 Da
  • Monoisotopic mass469.190247 Da
  • ChemSpider ID7961989

  • Double-bond stereo - Double-bond stereo

More details:

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

Imidazo[1,2-a]pyridine-3-carboxylic acid, 2-methyl-, 2-[(1E)-(1,2-diphenyl-1H-indol-3-yl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(1,2-Diphenyl-1H-indol-3-yl)methylen]-2-methylimidazo[1,2-a]pyridin-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(1,2-Diphenyl-1H-indol-3-yl)methylene]-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(1,2-Diphényl-1H-indol-3-yl)méthylène]-2-méthylimidazo[1,2-a]pyridine-3-carbohydrazide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4516620/

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: 1.687
Molar Refractivity: 143.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 8935.99
ACD/KOC (pH 5.5): 21085.14
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12736.04
ACD/KOC (pH 7.4): 30051.63
Polar Surface Area: 64 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 376.0±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-019  (Modified Grain method)
    Subcooled liquid VP: 2.12E-015 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):  0.0001696
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -20.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8349
   Biowin2 (Non-Linear Model)     :   0.6263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1307  (months      )
   Biowin4 (Primary Survey Model) :   3.1115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5051
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7840
 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):  2.83E-013 Pa (2.12E-015 mm Hg)
  Log Koa (Koawin est  ): 27.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+007 
       Octanol/air (Koa) model:  2.88E+014 
   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 = 214.3507 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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    :  7.595E+007
      Log Koc:  7.881 

 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 = 4.448 (BCF = 2.807e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+019  hours   (5.183E+017 days)
    Half-Life from Model Lake : 1.357E+020  hours   (5.654E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       2.87e-007       1.2          1000       
   Water     1.44            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 5.98e+003 hr

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