ChemSpider 2D Image | Ethyl (9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate | C19H17N3O3

Ethyl (9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate

  • Molecular FormulaC19H17N3O3
  • Average mass335.357 Da
  • Monoisotopic mass335.126984 Da
  • ChemSpider ID576311

More details:

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

(9-Méthoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline-6-acetic acid, 9-methoxy-, ethyl ester [ACD/Index Name]
Ethyl (9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate [ACD/IUPAC Name]
Ethyl-(9-methoxy-6H-indolo[2,3-b]chinoxalin-6-yl)acetat [German] [ACD/IUPAC Name]
(9-Methoxy-indolo[2,3-b]quinoxalin-6-yl)-acetic acid ethyl ester
2-(9-methoxyindolo[3,2-b]quinoxalin-6-yl)acetic acid ethyl ester
843626-32-4 [RN]
ethyl 2-(2-methoxyindolo[2,3-b]quinoxalin-5-yl)acetate
ethyl 2-(9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate
ethyl 2-(9-methoxyindolo[3,2-b]quinoxalin-6-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000040505 [DBID]
SMR000043303 [DBID]
ZINC00527806 [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: 491.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.1±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 762.36
ACD/KOC (pH 5.5): 4023.78
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 762.47
ACD/KOC (pH 7.4): 4024.36
Polar Surface Area: 66 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 253.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  0.2588
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.9130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3257
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6641
 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):  1.2E-005 Pa (9.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  44.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4735 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1976
      Log Koc:  3.296 

 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 = 2.327 (BCF = 212.3)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.405E+008  hours   (3.919E+007 days)
    Half-Life from Model Lake : 1.026E+010  hours   (4.275E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.000118        2.13         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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