ChemSpider 2D Image | 2,3-Dihydro-1H-indol-1-yl[2-(3-ethoxyphenyl)-4-quinolinyl]methanone | C26H22N2O2

2,3-Dihydro-1H-indol-1-yl[2-(3-ethoxyphenyl)-4-quinolinyl]methanone

  • Molecular FormulaC26H22N2O2
  • Average mass394.465 Da
  • Monoisotopic mass394.168121 Da
  • ChemSpider ID875420

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

2,3-Dihydro-1H-indol-1-yl[2-(3-ethoxyphenyl)-4-chinolinyl]methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl[2-(3-éthoxyphényl)-4-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl[2-(3-ethoxyphenyl)-4-quinolinyl]methanone [ACD/IUPAC Name]
Methanone, (2,3-dihydro-1H-indol-1-yl)[2-(3-ethoxyphenyl)-4-quinolinyl]- [ACD/Index Name]
(2,3-Dihydro-indol-1-yl)-[2-(3-ethoxy-phenyl)-quinolin-4-yl]-methanone
2-(3-ethoxyphenyl)(4-quinolyl) indolinyl ketone
2,3-dihydro-1H-indol-1-yl[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
2,3-dihydroindol-1-yl-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
3-[4-(2,3-dihydro-1H-indol-1-ylcarbonyl)-2-quinolinyl]phenyl ethyl ether
351155-00-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360155 [DBID]
BIM-0046806.P001 [DBID]
CBMicro_046892 [DBID]
ZINC00675219 [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: 608.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.8±31.5 °C
    Index of Refraction: 1.666
    Molar Refractivity: 118.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2538.57
    ACD/KOC (pH 5.5): 9517.03
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2540.59
    ACD/KOC (pH 7.4): 9524.61
    Polar Surface Area: 42 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 319.7±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  0.07382
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.649E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -12.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9565
   Biowin2 (Non-Linear Model)     :   0.9490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1402  (months      )
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0189
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0898
 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):  4.32E-008 Pa (3.24E-010 mm Hg)
  Log Koa (Koawin est  ): 17.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.4 
       Octanol/air (Koa) model:  1.8E+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 =  70.4186 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 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    :  5.216E+005
      Log Koc:  5.717 

 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 = 3.494 (BCF = 3122)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+011  hours   (5.165E+009 days)
    Half-Life from Model Lake : 1.352E+012  hours   (5.635E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.000139        3.65         1000       
   Water     4.26            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  33.2            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

    Click to predict properties on the Chemicalize site


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