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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

More details:

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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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