ChemSpider 2D Image | 8,9-Dimethyl-11H-indolo(3,2-c)quinoline | C17H14N2

8,9-Dimethyl-11H-indolo(3,2-c)quinoline

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID128565

More details:

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

11H-Indolo(3,2-c)quinoline, 8,9-dimethyl-
11H-Indolo[3,2-c]quinoline, 8,9-dimethyl- [ACD/Index Name]
8,9-Dimethyl-11H-indolo(3,2-c)quinoline
8,9-Dimethyl-11H-indolo[3,2-c]chinolin [German] [ACD/IUPAC Name]
8,9-Diméthyl-11H-indolo[3,2-c]quinoléine [French] [ACD/IUPAC Name]
8,9-Dimethyl-11H-indolo[3,2-c]quinoline [ACD/IUPAC Name]
11H-INDOLO[3,2-C]QUINOLINE,8,9-DIMETHYL-
4295-33-4 [RN]

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

AQ-405/42300258 [DBID]
ZINC00386960 [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: 495.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 226.9±18.6 °C
    Index of Refraction: 1.777
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 5.31
    ACD/KOC (pH 5.5): 25.79
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 145.50
    ACD/KOC (pH 7.4): 706.35
    Polar Surface Area: 29 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 195.9±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-008  (Modified Grain method)
    Subcooled liquid VP: 8.83E-007 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):  0.2902
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-011  atm-m3/mole
   Group Method:   1.69E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0823
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7058  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6531  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1198
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  0.000118 Pa (8.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.479 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8786 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.428E+005
      Log Koc:  5.535 

 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 = 2.746 (BCF = 556.9)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.437E+006  hours   (2.265E+005 days)
    Half-Life from Model Lake : 5.931E+007  hours   (2.471E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.000586        2.86         1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.17            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

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