ChemSpider 2D Image | 5H-Quinindoline, 4,11-dimethyl- | C17H14N2

5H-Quinindoline, 4,11-dimethyl-

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID8258816

More details:

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

4,11-Dimethyl-6H-indolo[2,3-b]chinolin [German] [ACD/IUPAC Name]
4,11-Diméthyl-6H-indolo[2,3-b]quinoléine [French] [ACD/IUPAC Name]
4,11-Dimethyl-6H-indolo[2,3-b]quinoline [ACD/IUPAC Name]
5H-Quinindoline, 4,11-dimethyl-
6H-Quinindoline, 4,11-dimethyl- [ACD/Index Name]
114414-79-8 [RN]
5,9-Dimethyl-11H-10,11-diaza-benzo[b]fluorene
5H-Quinindoline,5,11-dimethyl-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 488.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 223.0±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: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 358.27
ACD/KOC (pH 5.5): 1250.62
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2956.03
ACD/KOC (pH 7.4): 10318.65
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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-008  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.07289
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -8.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5059
   Biowin2 (Non-Linear Model)     :   0.2241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8533
 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):  0.000408 Pa (3.06E-006 mm Hg)
  Log Koa (Koawin est  ): 13.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.9704 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.252 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.29 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.847E+004
      Log Koc:  4.767 

 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 = 3.287 (BCF = 1935)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+007  hours   (6.717E+005 days)
    Half-Life from Model Lake : 1.759E+008  hours   (7.328E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.000429        0.842        1000       
   Water     7.26            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  24.4            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement