ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide | C23H21N3O4

3,4,5-Trimethoxy-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide

  • Molecular FormulaC23H21N3O4
  • Average mass403.431 Da
  • Monoisotopic mass403.153198 Da
  • ChemSpider ID2623526

More details:

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

3,4,5-Trimethoxy-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(2-phénylimidazo[1,2-a]pyridin-3-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)- [ACD/Index Name]
784195-37-5 [RN]

    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: 1.616
    Molar Refractivity: 112.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 32.64
    ACD/KOC (pH 5.5): 295.37
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 103.07
    ACD/KOC (pH 7.4): 932.84
    Polar Surface Area: 74 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 322.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-015  (Modified Grain method)
    Subcooled liquid VP: 3.95E-012 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):  1.856
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -17.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2894
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1011  (months      )
   Biowin4 (Primary Survey Model) :   3.7074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3159
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2680
 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):  5.27E-010 Pa (3.95E-012 mm Hg)
  Log Koa (Koawin est  ): 21.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E+003 
       Octanol/air (Koa) model:  4.05E+008 
   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 = 165.5436 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 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    :  9.223E+004
      Log Koc:  4.965 

 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 = 2.182 (BCF = 152)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+016  hours   (6.012E+014 days)
    Half-Life from Model Lake : 1.574E+017  hours   (6.559E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.76e-007       1.55         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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