ChemSpider 2D Image | N-(4-Chlorophenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide | C15H12ClN3O

N-(4-Chlorophenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide

  • Molecular FormulaC15H12ClN3O
  • Average mass285.728 Da
  • Monoisotopic mass285.066895 Da
  • ChemSpider ID2047138

More details:

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

Imidazo[1,2-a]pyridine-3-carboxamide, N-(4-chlorophenyl)-2-methyl- [ACD/Index Name]
N-(4-Chlorophenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-méthylimidazo[1,2-a]pyridine-3-carboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-methylimidazo[1,2-a]pyridin-3-carboxamid [German] [ACD/IUPAC Name]
477852-38-3 [RN]
MFCD00139518 [MDL number]
N-(4-CHLOROPHENYL)-2-METHYLIMIDAZO(1,2-A)PYRIDINE-3-CARBOXAMIDE

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

ZINC03029448 [DBID]

    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: 1.662
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 71.77
    ACD/KOC (pH 5.5): 704.94
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.53
    ACD/KOC (pH 7.4): 840.10
    Polar Surface Area: 46 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 214.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  3.146
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -12.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6939
   Biowin2 (Non-Linear Model)     :   0.5509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2321  (months      )
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2693
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 17.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  2.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6814 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  647.7
      Log Koc:  2.811 

 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 = 2.613 (BCF = 409.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.362E+011  hours   (9.842E+009 days)
    Half-Life from Model Lake : 2.577E+012  hours   (1.074E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       1.55e-006       5.88         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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