ChemSpider 2D Image | [2-(1,3-Benzodioxol-5-yl)-4-quinolinyl](4-morpholinyl)methanone | C21H18N2O4

[2-(1,3-Benzodioxol-5-yl)-4-quinolinyl](4-morpholinyl)methanone

  • Molecular FormulaC21H18N2O4
  • Average mass362.379 Da
  • Monoisotopic mass362.126648 Da
  • ChemSpider ID1029392

More details:

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

[2-(1,3-Benzodioxol-5-yl)-4-chinolinyl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[2-(1,3-Benzodioxol-5-yl)-4-quinoléinyl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
[2-(1,3-Benzodioxol-5-yl)-4-quinolinyl](4-morpholinyl)methanone [ACD/IUPAC Name]
Methanone, [2-(1,3-benzodioxol-5-yl)-4-quinolinyl]-4-morpholinyl- [ACD/Index Name]
(2-Benzo[1,3]dioxol-5-yl-quinolin-4-yl)-morpholin-4-yl-methanone
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl](morpholin-4-yl)methanone
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-morpholin-4-ylmethanone
2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(4-quinolyl) morpholin-4-yl ketone
MFCD02371927

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 606.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.8±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.82
    ACD/KOC (pH 5.5): 315.92
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.89
    ACD/KOC (pH 7.4): 316.92
    Polar Surface Area: 61 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 269.4±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-011  (Modified Grain method)
    Subcooled liquid VP: 6.39E-009 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):  833.5
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19995 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 :   5.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -14.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2569
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0766
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8013
 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):  8.52E-007 Pa (6.39E-009 mm Hg)
  Log Koa (Koawin est  ): 15.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52 
       Octanol/air (Koa) model:  931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.3571 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.896 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171
      Log Koc:  2.233 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+013  hours   (8.459E+011 days)
    Half-Life from Model Lake : 2.215E+014  hours   (9.228E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.48e-007       0.549        1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement