ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-quinolinecarboxamide | C26H21FN2O3

2-(1,3-Benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-quinolinecarboxamide

  • Molecular FormulaC26H21FN2O3
  • Average mass428.455 Da
  • Monoisotopic mass428.153625 Da
  • ChemSpider ID2238062

More details:

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

2-(1,3-Benzodioxol-5-yl)-N-[2-(4-fluorophényl)éthyl]-6-méthyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-[2-(4-fluorphenyl)ethyl]-6-methyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methyl- [ACD/Index Name]
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methylquinoline-4-carboxamide
2-Benzo[1,3]dioxol-5-yl-6-methyl-quinoline-4-carboxylic acid [2-(4-fluoro-phenyl)-ethyl]-amide
823831-82-9 [RN]
MFCD06622365

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 649.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.4±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 120.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2234.91
    ACD/KOC (pH 5.5): 8679.11
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2244.26
    ACD/KOC (pH 7.4): 8715.41
    Polar Surface Area: 60 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 331.3±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-011 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):  0.1818
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1746 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -13.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6417
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2764
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8179
 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):  4.47E-009 Pa (3.35E-011 mm Hg)
  Log Koa (Koawin est  ): 18.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  672 
       Octanol/air (Koa) model:  6.55E+005 
   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 = 300.3396 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.641 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   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    :  6.744E+004
      Log Koc:  4.829 

 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 = 2.951 (BCF = 892.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.405E+012  hours   (1.002E+011 days)
    Half-Life from Model Lake : 2.623E+013  hours   (1.093E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       3.73e-005       0.594        1000       
   Water     3.31            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.89            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement