ChemSpider 2D Image | Methyl (9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate | C18H15N3O3

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

  • Molecular FormulaC18H15N3O3
  • Average mass321.330 Da
  • Monoisotopic mass321.111328 Da
  • ChemSpider ID576398

More details:

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

(9-Méthoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acétate de méthyle [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline-6-acetic acid, 9-methoxy-, methyl ester [ACD/Index Name]
Methyl (9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate [ACD/IUPAC Name]
Methyl-(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 methyl ester
2-(9-methoxyindolo[3,2-b]quinoxalin-6-yl)acetic acid methyl ester
573930-75-3 [RN]
AFVFAVBGOGUZGG-UHFFFAOYSA-N
methyl 2-(2-methoxyindolo[2,3-b]quinoxalin-5-yl)acetate
methyl 2-(9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000040504 [DBID]
SMR000043436 [DBID]
ZINC00529874 [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: 481.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.2±28.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 88.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 473.13
    ACD/KOC (pH 5.5): 2859.83
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 473.20
    ACD/KOC (pH 7.4): 2860.21
    Polar Surface Area: 66 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 237.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.824
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -10.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6954
   Biowin2 (Non-Linear Model)     :   0.9276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3181
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6901
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 13.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  19.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0295 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1072
      Log Koc:  3.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.949 (BCF = 88.86)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+009  hours   (5.109E+007 days)
    Half-Life from Model Lake : 1.338E+010  hours   (5.573E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       4.83e-005       2.16         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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