ChemSpider 2D Image | 3-{indolo[2,3-b]quinoxalin-6-yl}propanoic acid | C17H13N3O2

3-{indolo[2,3-b]quinoxalin-6-yl}propanoic acid

  • Molecular FormulaC17H13N3O2
  • Average mass291.304 Da
  • Monoisotopic mass291.100769 Da
  • ChemSpider ID634046

More details:

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

3-(6H-Indolo[2,3-b]chinoxalin-6-yl)propansäure [German] [ACD/IUPAC Name]
3-(6H-Indolo[2,3-b]quinoxalin-6-yl)propanoic acid [ACD/IUPAC Name]
3-{6H-indolo[2,3-b]quinoxalin-6-yl}propanoic acid
3-{indolo[2,3-b]quinoxalin-6-yl}propanoic acid
332025-85-1 [RN]
6H-Indolo[2,3-b]quinoxaline-6-propanoic acid [ACD/Index Name]
Acide 3-(6H-indolo[2,3-b]quinoxalin-6-yl)propanoïque [French] [ACD/IUPAC Name]
3-indolo[2,3-b]quinoxalin-5-ylpropanoic acid
3-Indolo[2,3-b]quinoxalin-6-yl-propionic acid
MFCD01176632 [MDL number]

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

BAS 01508985 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 514.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 264.6±30.1 °C
    Index of Refraction: 1.728
    Molar Refractivity: 82.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 4.79
    ACD/KOC (pH 5.5): 33.11
    ACD/LogD (pH 7.4): 0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 60.2±7.0 dyne/cm
    Molar Volume: 207.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-010  (Modified Grain method)
    Subcooled liquid VP: 5.23E-008 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):  2.405
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  329.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.706E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -12.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4763
   Biowin2 (Non-Linear Model)     :   0.0625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1064
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7635
 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):  6.97E-006 Pa (5.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  5.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4887 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  519
      Log Koc:  2.715 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+011  hours   (1.062E+010 days)
    Half-Life from Model Lake : 2.781E+012  hours   (1.159E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       7.01e-007       1.81         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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