ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxyphenyl)-4-quinolinecarboxamide | C26H22N2O4

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC26H22N2O4
  • Average mass426.464 Da
  • Monoisotopic mass426.157959 Da
  • ChemSpider ID1026669

More details:

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

4-Quinolinecarboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxyphenyl)- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-éthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Ethoxy-phenyl)-quinoline-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
419559-70-9 [RN]
AC1LOF67
AGN-PC-0K26D9
CHEMBL1462175
CNAHVZMKFXIPHN-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11840150 [DBID]
MLS000579668 [DBID]
SMR000186856 [DBID]
ZINC00994504 [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: 565.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.5±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 123.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1397.06
    ACD/KOC (pH 5.5): 6204.13
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1399.31
    ACD/KOC (pH 7.4): 6214.14
    Polar Surface Area: 70 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 330.4±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-015  (Modified Grain method)
    Subcooled liquid VP: 4.2E-012 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):  0.07088
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.845E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -16.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1504
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0281  (months      )
   Biowin4 (Primary Survey Model) :   3.6692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3436
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6365
 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):  5.6E-010 Pa (4.2E-012 mm Hg)
  Log Koa (Koawin est  ): 21.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E+003 
       Octanol/air (Koa) model:  7.03E+008 
   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 = 162.0133 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 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    :  5.155E+005
      Log Koc:  5.712 

 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 = 3.331 (BCF = 2142)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.339E+014  hours   (3.474E+013 days)
    Half-Life from Model Lake : 9.097E+015  hours   (3.79E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       2.22e-006       1.58         1000       
   Water     5.2             1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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