ChemSpider 2D Image | Ethyl 6H-indolo[2,3-b]quinoxaline-6-acetate | C18H15N3O2

Ethyl 6H-indolo[2,3-b]quinoxaline-6-acetate

  • Molecular FormulaC18H15N3O2
  • Average mass305.331 Da
  • Monoisotopic mass305.116425 Da
  • ChemSpider ID560256

More details:

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

25681-03-2 [RN]
6H-Indolo[2,3-b]quinoxalin-6-ylacétate d'éthyle [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline-6-acetic acid, ethyl ester [ACD/Index Name]
Ethyl 6H-indolo[2,3-b]quinoxalin-6-ylacetate [ACD/IUPAC Name]
Ethyl 6H-indolo[2,3-b]quinoxaline-6-acetate
Ethyl-6H-indolo[2,3-b]chinoxalin-6-ylacetat [German] [ACD/IUPAC Name]
Indolo[2,3-b]quinoxalin-6-yl-acetic acid ethyl ester
2-indolo[3,2-b]quinoxalin-6-ylacetic acid ethyl ester
ethyl 2-(6H-indolo[2,3-b]quinoxalin-6-yl)acetate
ethyl 2-indolo[3,2-b]quinoxalin-6-ylacetate

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

BAS 00033013 [DBID]
ChemDiv1_007724 [DBID]
MLS000035955 [DBID]
SMR000001010 [DBID]
ZINC00358278 [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: 460.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.0±28.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 87.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 908.63
    ACD/KOC (pH 5.5): 4562.15
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 908.96
    ACD/KOC (pH 7.4): 4563.79
    Polar Surface Area: 57 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 231.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-009  (Modified Grain method)
    Subcooled liquid VP: 3.51E-007 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):  0.457
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.468E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -8.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5711
   Biowin2 (Non-Linear Model)     :   0.6294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8580
 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):  4.68E-005 Pa (3.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7774 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2777
      Log Koc:  3.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.265 (BCF = 183.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.092E+007  hours   (1.705E+006 days)
    Half-Life from Model Lake : 4.464E+008  hours   (1.86E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000762        1.92         1000       
   Water     11.2            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.86            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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