ChemSpider 2D Image | N-(2,6-Diethylphenyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide | C25H24N2O2

N-(2,6-Diethylphenyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide

  • Molecular FormulaC25H24N2O2
  • Average mass384.470 Da
  • Monoisotopic mass384.183777 Da
  • ChemSpider ID1027216

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

4-Quinolinecarboxamide, N-(2,6-diethylphenyl)-2-(5-methyl-2-furanyl)- [ACD/Index Name]
N-(2,6-Diethylphenyl)-2-(5-methyl-2-furyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-2-(5-méthyl-2-furyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-2-(5-methyl-2-furyl)quinoline-4-carboxamide
2-(5-Methyl-furan-2-yl)-quinoline-4-carboxylic acid (2,6-diethyl-phenyl)-amide
352677-94-2 [RN]
AC1LOGHI
AC1Q2TTO
AGN-PC-0K26PH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11987148 [DBID]
ZINC00995290 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.0±28.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8385.08
    ACD/KOC (pH 5.5): 22382.27
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8393.46
    ACD/KOC (pH 7.4): 22404.62
    Polar Surface Area: 55 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 325.6±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.07925
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -11.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9387
   Biowin2 (Non-Linear Model)     :   0.8778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0708  (months      )
   Biowin4 (Primary Survey Model) :   3.2929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2920
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4606
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 17.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  6.41E+004 
   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 = 115.0280 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.116 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    :  1.393E+006
      Log Koc:  6.144 

 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 = 3.522 (BCF = 3328)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.057E+010  hours   (1.69E+009 days)
    Half-Life from Model Lake : 4.425E+011  hours   (1.844E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00106         2.23         1000       
   Water     4.18            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  34.4            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

    Click to predict properties on the Chemicalize site


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