ChemSpider 2D Image | 6-(3-Methylbutyl)-6H-indolo[2,3-b]quinoxaline | C19H19N3

6-(3-Methylbutyl)-6H-indolo[2,3-b]quinoxaline

  • Molecular FormulaC19H19N3
  • Average mass289.374 Da
  • Monoisotopic mass289.157898 Da
  • ChemSpider ID627958

More details:

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

6-(3-Methylbutyl)-6H-indolo[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
6-(3-Methylbutyl)-6H-indolo[2,3-b]quinoxaline [ACD/IUPAC Name]
6-(3-Méthylbutyl)-6H-indolo[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline, 6-(3-methylbutyl)- [ACD/Index Name]
328015-95-8 [RN]
5-(3-methylbutyl)indolo[2,3-b]quinoxaline
6-(3-methylbutyl)indolo[3,2-b]quinoxaline
6-isopentyl-6H-indolo[2,3-b]quinoxaline
AC1LEX6Q
AGN-PC-0JVEW2
More...

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

AK-080/14817001 [DBID]
ZINC00119728 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 484.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.6±26.8 °C
    Index of Refraction: 1.660
    Molar Refractivity: 89.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5042.36
    ACD/KOC (pH 5.5): 15550.46
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5050.22
    ACD/KOC (pH 7.4): 15574.69
    Polar Surface Area: 31 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 242.9±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.01462
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.266E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4045
   Biowin2 (Non-Linear Model)     :   0.0348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1189
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2752
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  2.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2409 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.927E+004
      Log Koc:  4.466 

 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 = 3.696 (BCF = 4968)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.097E+005  hours   (3.374E+004 days)
    Half-Life from Model Lake : 8.834E+006  hours   (3.681E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00823         1.78         1000       
   Water     4.67            900          1000       
   Soil      51.6            1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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