ChemSpider 2D Image | indolo[2,3-b]quinoline | C15H10N2

indolo[2,3-b]quinoline

  • Molecular FormulaC15H10N2
  • Average mass218.253 Da
  • Monoisotopic mass218.084396 Da
  • ChemSpider ID60808

More details:

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

11H-10,11-Diaza-benzo[b]fluorene
243-38-9 [RN]
6H-Indolo[2,3-b]chinolin [German] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoléine [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoline [ACD/IUPAC Name]
6H-Quinindoline [ACD/Index Name]
indolo[2,3-b]quinoline
[243-38-9] [RN]
11H-10,11-DIAZA-BENZO(B)FLUORENE
11H-10,11-Diazabenzo[b]fluorene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_031753 [DBID]
NSC687969 [DBID]
ZINC01651171 [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: 468.2±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 217.5±12.5 °C
    Index of Refraction: 1.839
    Molar Refractivity: 72.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1000.63
    ACD/KOC (pH 5.5): 4709.16
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1139.45
    ACD/KOC (pH 7.4): 5362.44
    Polar Surface Area: 29 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 70.1±3.0 dyne/cm
    Molar Volume: 163.3±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  0.8895
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -8.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4099
   Biowin2 (Non-Linear Model)     :   0.1195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0209
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3006
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.1013 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.096E+004
      Log Koc:  4.321 

 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 = 2.444 (BCF = 277.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+007  hours   (7.701E+005 days)
    Half-Life from Model Lake : 2.016E+008  hours   (8.401E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000363        1.03         1000       
   Water     10.9            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.09            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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