ChemSpider 2D Image | [2-(1,3-Benzodioxol-5-yl)-4-quinolinyl][4-(2-ethoxyphenyl)-1-piperazinyl]methanone | C29H27N3O4

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

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID865873

More details:

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

[2-(1,3-Benzodioxol-5-yl)-4-chinolinyl][4-(2-ethoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[2-(1,3-Benzodioxol-5-yl)-4-quinoléinyl][4-(2-éthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[2-(1,3-Benzodioxol-5-yl)-4-quinolinyl][4-(2-ethoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Methanone, [2-(1,3-benzodioxol-5-yl)-4-quinolinyl][4-(2-ethoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
(2-Benzo[1,3]dioxol-5-yl-quinolin-4-yl)-[4-(2-ethoxy-phenyl)-piperazin-1-yl]-methanone
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl][4-(2-ethoxyphenyl)piperazin-1-yl]methanone
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
2-(1,3-benzodioxol-5-yl)-4-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}quinoline
2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(4-quinolyl) 4-(2-ethoxyphenyl)piperazinylketone
546119-40-8 [RN]
More...

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

AK-968/41927190 [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: 707.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.8±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 137.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 469.14
    ACD/KOC (pH 5.5): 2839.51
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 470.95
    ACD/KOC (pH 7.4): 2850.46
    Polar Surface Area: 64 Å2
    Polarizability: 54.6±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 374.1±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-015  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  0.7796
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.928 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 :   4.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.819E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -16.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0396
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7505  (months      )
   Biowin4 (Primary Survey Model) :   3.1280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2395
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8762
 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):  7.24E-010 Pa (5.43E-012 mm Hg)
  Log Koa (Koawin est  ): 20.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+003 
       Octanol/air (Koa) model:  5.7E+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 = 459.2685 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.768 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    :  1.501E+004
      Log Koc:  4.176 

 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 = 2.078 (BCF = 119.7)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.995E+015  hours   (1.248E+014 days)
    Half-Life from Model Lake : 3.267E+016  hours   (1.361E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       6.7e-007        0.435        1000       
   Water     9.01            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement