ChemSpider 2D Image | 9-Hydroxy-10-(4-methylphenyl)-7-phenyl-6,7,8,10-tetrahydro-11H-indeno[1,2-b]quinolin-11-one | C29H23NO2

9-Hydroxy-10-(4-methylphenyl)-7-phenyl-6,7,8,10-tetrahydro-11H-indeno[1,2-b]quinolin-11-one

  • Molecular FormulaC29H23NO2
  • Average mass417.498 Da
  • Monoisotopic mass417.172882 Da
  • ChemSpider ID21338097

More details:

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

11H-Indeno[1,2-b]quinolin-11-one, 6,7,8,10-tetrahydro-9-hydroxy-10-(4-methylphenyl)-7-phenyl- [ACD/Index Name]
9-Hydroxy-10-(4-methylphenyl)-7-phenyl-6,7,8,10-tetrahydro-11H-indeno[1,2-b]chinolin-11-on [German] [ACD/IUPAC Name]
9-Hydroxy-10-(4-méthylphényl)-7-phényl-6,7,8,10-tétrahydro-11H-indéno[1,2-b]quinoléin-11-one [French] [ACD/IUPAC Name]
9-Hydroxy-10-(4-methylphenyl)-7-phenyl-6,7,8,10-tetrahydro-11H-indeno[1,2-b]quinolin-11-one [ACD/IUPAC Name]
672899-20-6 [RN]
9-hydroxy-7-phenyl-10-(p-tolyl)-7,8-dihydro-6H-indeno[1,2-b]quinolin-11(10H)-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 329.6±31.5 °C
    Index of Refraction: 1.695
    Molar Refractivity: 125.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 6.39
    ACD/BCF (pH 5.5): 42563.60
    ACD/KOC (pH 5.5): 71588.72
    ACD/LogD (pH 7.4): 6.39
    ACD/BCF (pH 7.4): 42348.05
    ACD/KOC (pH 7.4): 71226.19
    Polar Surface Area: 50 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 326.3±7.0 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) =  8.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-016  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  9.633e-005
       log Kow used: 8.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2618e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.931E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.7816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2115  (months      )
   Biowin4 (Primary Survey Model) :   3.1519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0828
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2200
 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):  2.4E-011 Pa (1.8E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.0063 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.441E+006
      Log Koc:  6.159 

 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 = 2.539 (BCF = 346.2)
       log Kow used: 8.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.081E+008  hours   (1.701E+007 days)
    Half-Life from Model Lake : 4.452E+009  hours   (1.855E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0117          1.24         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

    Click to predict properties on the Chemicalize site


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