ChemSpider 2D Image | 2-Methyl-N-(2-phenyl-1H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzamide | C29H23N5O2

2-Methyl-N-(2-phenyl-1H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzamide

  • Molecular FormulaC29H23N5O2
  • Average mass473.525 Da
  • Monoisotopic mass473.185181 Da
  • ChemSpider ID17222588

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methyl-N-(2-phenyl-1H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-(2-phenyl-1H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzamide [ACD/IUPAC Name]
2-Méthyl-N-(2-phényl-1H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phényl-2-propenoyl]amino}benzamide [French] [ACD/IUPAC Name]
2-Methyl-N-(2-Phenyl-3h-Imidazo[4,5-B]pyridin-6-Yl)-5-{[(2e)-3-Phenylprop-2-Enoyl]amino}benzamide
Benzamide, 2-methyl-5-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]-N-(2-phenyl-1H-imidazo[4,5-b]pyridin-6-yl)- [ACD/Index Name]
04L

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.756
Molar Refractivity: 143.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1699.93
ACD/KOC (pH 5.5): 6498.63
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2238.46
ACD/KOC (pH 7.4): 8557.35
Polar Surface Area: 100 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 350.7±3.0 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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  859.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-021  (Modified Grain method)
    Subcooled liquid VP: 7.43E-018 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):  0.07217
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -19.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2533
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0135  (months      )
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2663
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8136
 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):  9.91E-016 Pa (7.43E-018 mm Hg)
  Log Koa (Koawin est  ): 24.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E+009 
       Octanol/air (Koa) model:  1.15E+012 
   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 = 120.3365 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 122.9965 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.067 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.585E+006
      Log Koc:  6.200 

 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 = 3.056 (BCF = 1137)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.225E+018  hours   (1.344E+017 days)
    Half-Life from Model Lake : 3.519E+019  hours   (1.466E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.000599        1.97         1000       
   Water     6.64            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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