ChemSpider 2D Image | 3-Methyl-11H-indeno[1,2-b]quinolin-11-one | C17H11NO

3-Methyl-11H-indeno[1,2-b]quinolin-11-one

  • Molecular FormulaC17H11NO
  • Average mass245.275 Da
  • Monoisotopic mass245.084061 Da
  • ChemSpider ID596087

More details:

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

11H-Indeno[1,2-b]quinolin-11-one, 3-methyl- [ACD/Index Name]
3-Methyl-11H-indeno[1,2-b]chinolin-11-on [German] [ACD/IUPAC Name]
3-Méthyl-11H-indéno[1,2-b]quinoléin-11-one [French] [ACD/IUPAC Name]
3-Methyl-11H-indeno[1,2-b]quinolin-11-one [ACD/IUPAC Name]
3-methylindeno[1,2-b]quinolin-11-one
3-Methyl-indeno[1,2-b]quinolin-11-one
7-methylindeno[3,2-b]quinolin-10-one
81828-94-6 [RN]
AC1LED31
AGN-PC-0JUWLR
More...

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

A0953/0044538 [DBID]
AE-848/01241037 [DBID]
ChemDiv1_027175 [DBID]
ZINC00050726 [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: 467.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 240.2±30.3 °C
    Index of Refraction: 1.723
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 753.36
    ACD/KOC (pH 5.5): 3989.77
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 753.42
    ACD/KOC (pH 7.4): 3990.10
    Polar Surface Area: 30 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 188.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-008  (Modified Grain method)
    Subcooled liquid VP: 2.67E-006 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):  0.4598
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.289E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -8.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.4133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2074
   Biowin6 (MITI Non-Linear Model):   0.0792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6910
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2077 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.938E+004
      Log Koc:  4.287 

 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 = 1.731 (BCF = 53.78)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.602E+006  hours   (4.001E+005 days)
    Half-Life from Model Lake : 1.047E+008  hours   (4.364E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000936        15.8         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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