ChemSpider 2D Image | 6-Ethyl-N-(2-furylmethyl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide | C24H22N2O3

6-Ethyl-N-(2-furylmethyl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC24H22N2O3
  • Average mass386.443 Da
  • Monoisotopic mass386.163055 Da
  • ChemSpider ID1643261

More details:

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

4-Quinolinecarboxamide, 6-ethyl-N-(2-furanylmethyl)-2-(3-methoxyphenyl)- [ACD/Index Name]
6-Ethyl-N-(2-furylmethyl)-2-(3-methoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Éthyl-N-(2-furylméthyl)-2-(3-méthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Ethyl-N-(2-furylmethyl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
6-Ethyl-N-(2-furylmethyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
[6-ethyl-2-(3-methoxyphenyl)(4-quinolyl)]-N-(2-furylmethyl)carboxamide
6-Ethyl-2-(3-methoxy-phenyl)-quinoline-4-carboxylic acid (furan-2-ylmethyl)-amide
6-ethyl-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
6-ETHYL-N-[(FURAN-2-YL)METHYL]-2-(3-METHOXYPHENYL)QUINOLINE-4-CARBOXAMIDE
700855-72-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42290424 [DBID]
ZINC02845958 [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: 601.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.6±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1623.86
    ACD/KOC (pH 5.5): 6899.35
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1635.57
    ACD/KOC (pH 7.4): 6949.12
    Polar Surface Area: 64 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 322.7±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.1075
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -13.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9603
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1580  (months      )
   Biowin4 (Primary Survey Model) :   3.5042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1359
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8918
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  3.68E+006 
   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 = 163.1919 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 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    :  1.557E+006
      Log Koc:  6.192 

 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 = 3.392 (BCF = 2467)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.456E+012  hours   (1.44E+011 days)
    Half-Life from Model Lake : 3.771E+013  hours   (1.571E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       1.43e-005       1.57         1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

    Click to predict properties on the Chemicalize site


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