ChemSpider 2D Image | 1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(2,2,4-trimethyl-1,2-dihydro-6-quinolinyl)oxy]ethanone | C28H28N2O2

1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(2,2,4-trimethyl-1,2-dihydro-6-quinolinyl)oxy]ethanone

  • Molecular FormulaC28H28N2O2
  • Average mass424.534 Da
  • Monoisotopic mass424.215088 Da
  • ChemSpider ID1103332

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

1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(2,2,4-trimethyl-1,2-dihydro-6-chinolinyl)oxy]ethanon [German] [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[b,f]azépin-5-yl)-2-[(2,2,4-triméthyl-1,2-dihydro-6-quinoléinyl)oxy]éthanone [French] [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(2,2,4-trimethyl-1,2-dihydro-6-quinolinyl)oxy]ethanone [ACD/IUPAC Name]
1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(2,2,4-trimethyl-1,2-dihydroquinolin-6-yl)oxy]ethanone
Ethanone, 1-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-2-[(1,2-dihydro-2,2,4-trimethyl-6-quinolinyl)oxy]- [ACD/Index Name]
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(2,2,4-trimethyl-1,2-dihydro-quinolin-6-yloxy)-ethanone
1-(10H,11H-dibenzo[b,f]azepin-5-yl)-2-(2,2,4-trimethyl(6-1,2-dihydroquinolyloxy))ethan-1-one
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]ethanone
2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolinyl ether
384350-44-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0079077 [DBID]
ZINC01144130 [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: 657.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.5±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 126.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10066.91
    ACD/KOC (pH 5.5): 24961.97
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10868.65
    ACD/KOC (pH 7.4): 26949.96
    Polar Surface Area: 42 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 367.1±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-012  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  0.004028
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.399E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -10.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5791
   Biowin2 (Non-Linear Model)     :   0.3644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6519  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2833
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7454
 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):  5.71E-008 Pa (4.28E-010 mm Hg)
  Log Koa (Koawin est  ): 16.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.6 
       Octanol/air (Koa) model:  5.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.8870 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  2.897E+006
      Log Koc:  6.462 

 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 = 3.464 (BCF = 2910)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.035E+009  hours   (1.681E+008 days)
    Half-Life from Model Lake : 4.401E+010  hours   (1.834E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.00106         0.897        1000       
   Water     2.3             4.32e+003    1000       
   Soil      71.1            8.64e+003    1000       
   Sediment  26.6            3.89e+004    0          
     Persistence Time: 9.79e+003 hr

    Click to predict properties on the Chemicalize site


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