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Search term: MF = 'C_{18}H_{17}N_{3}'
ChemSpider 2D Image | 6-Isobutyl-6H-indolo[2,3-b]quinoxaline | C18H17N3

6-Isobutyl-6H-indolo[2,3-b]quinoxaline

  • Molecular FormulaC18H17N3
  • Average mass275.348 Da
  • Monoisotopic mass275.142242 Da
  • ChemSpider ID803400

More details:

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

6H-Indolo[2,3-b]quinoxaline, 6-(2-methylpropyl)- [ACD/Index Name]
6-Isobutyl-6H-indolo[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
6-Isobutyl-6H-indolo[2,3-b]quinoxaline [ACD/IUPAC Name]
6-Isobutyl-6H-indolo[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
377052-89-6 [RN]
5-(2-methylpropyl)-5H-indolo[2,3-b]quinoxaline
5-(2-methylpropyl)indolo[2,3-b]quinoxaline
6-(2-methylpropyl)-6H-indolo[2,3-b]quinoxaline
6-(2-METHYLPROPYL)INDOLO[2,3-B]QUINOXALINE
6-(2-methylpropyl)indolo[3,2-b]quinoxaline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_003786 [DBID]
ZINC00508142 [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: 474.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 241.0±26.8 °C
    Index of Refraction: 1.673
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2832.38
    ACD/KOC (pH 5.5): 10291.63
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2836.06
    ACD/KOC (pH 7.4): 10304.97
    Polar Surface Area: 31 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 226.8±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.04623
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.867E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4112
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1625  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1266
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3012
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.8278 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.587E+004
      Log Koc:  4.201 

 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 = 3.318 (BCF = 2080)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+006  hours   (4.362E+004 days)
    Half-Life from Model Lake : 1.142E+007  hours   (4.759E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0066          1.8          1000       
   Water     7.33            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  26.8            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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