ChemSpider 2D Image | N-(2-Methyl-8-quinolinyl)-1-benzofuran-2-carboxamide | C19H14N2O2

N-(2-Methyl-8-quinolinyl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC19H14N2O2
  • Average mass302.327 Da
  • Monoisotopic mass302.105530 Da
  • ChemSpider ID2267845

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

2-Benzofurancarboxamide, N-(2-methyl-8-quinolinyl)- [ACD/Index Name]
N-(2-Methyl-8-chinolinyl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-Méthyl-8-quinoléinyl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
N-(2-Methyl-8-quinolinyl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
842116-30-7 [RN]
AC1MH448
AGN-PC-0KNMC3
AKOS000463610
AP-970/43375441
Benzofuran-2-carboxylic acid (2-methyl-quinolin-8-yl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04842554 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 415.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.2±24.6 °C
    Index of Refraction: 1.734
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 374.39
    ACD/KOC (pH 5.5): 2414.69
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 376.53
    ACD/KOC (pH 7.4): 2428.49
    Polar Surface Area: 55 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 228.8±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) =  4.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  517.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.17E-011  (Modified Grain method)
        Subcooled liquid VP: 1.01E-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):  0.1339
           log Kow used: 4.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.033 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.68E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.427E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.49  (KowWin est)
      Log Kaw used:  -12.163  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.653
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8684
       Biowin2 (Non-Linear Model)     :   0.8791
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0630
       Biowin6 (MITI Non-Linear Model):   0.0217
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0579
     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):  1.35E-006 Pa (1.01E-008 mm Hg)
      Log Koa (Koawin est  ): 16.653
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.23 
           Octanol/air (Koa) model:  1.1E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.988 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  72.0129 E-12 cm3/molecule-sec
          Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.782 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.402E+005
          Log Koc:  5.381 
    
     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 = 2.761 (BCF = 576.8)
           log Kow used: 4.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.06E+010  hours   (2.525E+009 days)
        Half-Life from Model Lake : 6.611E+011  hours   (2.754E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              55.50  percent
        Total biodegradation:        0.52  percent
        Total sludge adsorption:    54.98  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       1.49e-005       3.56         1000       
       Water     10              900          1000       
       Soil      82.6            1.8e+003     1000       
       Sediment  7.36            8.1e+003     0          
         Persistence Time: 1.99e+003 hr
    
    
    
    
                        

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