ChemSpider 2D Image | 2-(4-Ethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-4-quinolinecarboxamide | C23H24N2O3

2-(4-Ethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-4-quinolinecarboxamide

  • Molecular FormulaC23H24N2O3
  • Average mass376.448 Da
  • Monoisotopic mass376.178680 Da
  • ChemSpider ID3410387

More details:

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

2-(4-Ethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Éthoxyphényl)-N-(tétrahydro-2-furanylméthyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Ethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(4-ethoxyphenyl)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
[2-(4-ethoxyphenyl)(4-quinolyl)]-N-(oxolan-2-ylmethyl)carboxamide
2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
2-(4-ethoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)quinoline-4-carboxamide
2-(4-ETHOXYPHENYL)-N-[(OXOLAN-2-YL)METHYL]QUINOLINE-4-CARBOXAMIDE
2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinoline-4-carboxamide
2-(4-Ethoxy-phenyl)-quinoline-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
More...

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

AK-968/12164280 [DBID]
EU-0097110 [DBID]
MLS000698758 [DBID]
SMR000227246 [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: 599.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.1±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.68
    ACD/KOC (pH 5.5): 1686.15
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 227.99
    ACD/KOC (pH 7.4): 1695.86
    Polar Surface Area: 60 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 318.7±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  1.083
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -15.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5630
   Biowin2 (Non-Linear Model)     :   0.3043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2462  (months      )
   Biowin4 (Primary Survey Model) :   3.5774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1603
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0181
 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):  3.07E-008 Pa (2.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.8 
       Octanol/air (Koa) model:  1.71E+007 
   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 =  59.1775 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.993E+004
      Log Koc:  4.698 

 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 = 2.543 (BCF = 349)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+014  hours   (8.319E+012 days)
    Half-Life from Model Lake : 2.178E+015  hours   (9.075E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.7e-007        4.34         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement