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ChemSpider 2D Image | 3-{[(2-Ethyl-4-quinolinyl)oxy]methyl}-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-one | C28H21N5O2

3-{[(2-Ethyl-4-quinolinyl)oxy]methyl}-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-one

  • Molecular FormulaC28H21N5O2
  • Average mass459.499 Da
  • Monoisotopic mass459.169525 Da
  • ChemSpider ID8519647

More details:

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

3-{[(2-Ethyl-4-chinolinyl)oxy]methyl}-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-on [German] [ACD/IUPAC Name]
3-{[(2-Éthyl-4-quinoléinyl)oxy]méthyl}-11-(2H-tétrazol-5-yl)-5H-dibenzo[a,d][7]annulén-5-one [French] [ACD/IUPAC Name]
3-{[(2-Ethyl-4-quinolinyl)oxy]methyl}-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-one [ACD/IUPAC Name]
3-{[(2-ethylquinolin-4-yl)oxy]methyl}-11-(2H-tetrazol-5-yl)-5H-dibenzo[a,d][7]annulen-5-one
5H-Dibenzo[a,d]cyclohepten-5-one, 3-[[(2-ethyl-4-quinolinyl)oxy]methyl]-11-(2H-tetrazol-5-yl)- [ACD/Index Name]
3-(2-Ethyl-quinolin-4-yloxymethyl)-11-(1H-tetrazol-5-yl)-dibenzo[a,d]cyclohepten-5-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 704.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 380.1±35.7 °C
Index of Refraction: 1.712
Molar Refractivity: 132.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 14.66
ACD/KOC (pH 5.5): 59.40
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 18.37
ACD/KOC (pH 7.4): 74.45
Polar Surface Area: 94 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 338.6±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-016  (Modified Grain method)
    Subcooled liquid VP: 3.78E-013 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):  0.01012
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -16.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.2416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0283  (months      )
   Biowin4 (Primary Survey Model) :   3.1711  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3481
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8052
 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):  5.04E-011 Pa (3.78E-013 mm Hg)
  Log Koa (Koawin est  ): 21.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+004 
       Octanol/air (Koa) model:  3.13E+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 = 159.8384 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   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    :  7.624E+007
      Log Koc:  7.882 

 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 = 2.065 (BCF = 116.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+015  hours   (5.684E+013 days)
    Half-Life from Model Lake : 1.488E+016  hours   (6.201E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       2.07e-005       0.0861       1000       
   Water     7.27            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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