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ChemSpider 2D Image | N-[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-furamide | C19H15N3O2

N-[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-furamide

  • Molecular FormulaC19H15N3O2
  • Average mass317.341 Da
  • Monoisotopic mass317.116425 Da
  • ChemSpider ID736650

More details:






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

2-Furancarboxamide, N-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]- [ACD/Index Name]
N-[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-furamide [ACD/IUPAC Name]
N-[2-(4-Méthylphényl)imidazo[1,2-a]pyridin-3-yl]-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-[2-(4-methylphenyl)(4-hydroimidazo[1,2-a]pyridin-3-yl)]carboxamide
372973-91-6 [RN]
Furan-2-carboxylic acid (2-p-tolyl-imidazo[1,2-a]pyridin-3-yl)-amide
N-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]furan-2-carboxamide

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

BAS 02235131 [DBID]
BIM-0002435.P001 [DBID]
CBMicro_002345 [DBID]
MLS000525665 [DBID]
SMR000116139 [DBID]
ZINC00373943 [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: 1.666
    Molar Refractivity: 92.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 127.46
    ACD/KOC (pH 5.5): 768.70
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 441.40
    ACD/KOC (pH 7.4): 2662.14
    Polar Surface Area: 60 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 247.5±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) =  3.90
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  568.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  244.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.97E-012  (Modified Grain method)
        Subcooled liquid VP: 4.74E-010 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):  4.528
           log Kow used: 3.90 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.73924 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.33E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.817E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.90  (KowWin est)
      Log Kaw used:  -13.752  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.652
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8613
       Biowin2 (Non-Linear Model)     :   0.8545
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3688  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0265
       Biowin6 (MITI Non-Linear Model):   0.0160
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1533
     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):  6.32E-008 Pa (4.74E-010 mm Hg)
      Log Koa (Koawin est  ): 17.652
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  47.5 
           Octanol/air (Koa) model:  1.1E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 114.4064 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.122 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  4.901E+004
          Log Koc:  4.690 
    
     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 = 2.304 (BCF = 201.2)
           log Kow used: 3.90 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.409E+012  hours   (1.004E+011 days)
        Half-Life from Model Lake : 2.628E+013  hours   (1.095E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              25.72  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    25.43  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       9.64e-006       2.24         1000       
       Water     11.1            900          1000       
       Soil      86.9            1.8e+003     1000       
       Sediment  2.07            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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