ChemSpider 2D Image | Isopropyl (9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate | C20H19N3O3

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

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID813206

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'isopropyle [French] [ACD/IUPAC Name]
(9-Methoxy-indolo[2,3-b]quinoxalin-6-yl)-acetic acid isopropyl ester
6H-Indolo[2,3-b]quinoxaline-6-acetic acid, 9-methoxy-, 1-methylethyl ester [ACD/Index Name]
Isopropyl (9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate [ACD/IUPAC Name]
Isopropyl-(9-methoxy-6H-indolo[2,3-b]chinoxalin-6-yl)acetat [German] [ACD/IUPAC Name]
2-(9-methoxyindolo[3,2-b]quinoxalin-6-yl)acetic acid isopropyl ester
842963-72-8 [RN]
propan-2-yl (9-methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)acetate
propan-2-yl 2-(9-methoxyindolo[3,2-b]quinoxalin-6-yl)acetate

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

MLS000557427 [DBID]
SMR000148344 [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: 496.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.8±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1166.04
    ACD/KOC (pH 5.5): 5454.22
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1166.21
    ACD/KOC (pH 7.4): 5455.04
    Polar Surface Area: 66 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 268.3±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) =  4.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  484.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.55E-010  (Modified Grain method)
        Subcooled liquid VP: 6.9E-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):  0.09376
           log Kow used: 4.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.728 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.97E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.192E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.35  (KowWin est)
      Log Kaw used:  -10.094  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.444
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6820
       Biowin2 (Non-Linear Model)     :   0.8959
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2543  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3617  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1843
       Biowin6 (MITI Non-Linear Model):   0.0322
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9355
     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):  9.2E-006 Pa (6.9E-008 mm Hg)
      Log Koa (Koawin est  ): 14.444
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.326 
           Octanol/air (Koa) model:  68.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.922 
           Mackay model           :  0.963 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 122.2504 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.050 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3056
          Log Koc:  3.485 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.315E-001  L/mol-sec
      Kb Half-Life at pH 8:      18.590  days   
      Kb Half-Life at pH 7:     185.901  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.648 (BCF = 445.1)
           log Kow used: 4.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.555E+008  hours   (2.315E+007 days)
        Half-Life from Model Lake :  6.06E+009  hours   (2.525E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              47.97  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    47.51  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       0.000253        2.1          1000       
       Water     10.4            900          1000       
       Soil      84.1            1.8e+003     1000       
       Sediment  5.52            8.1e+003     0          
         Persistence Time: 1.95e+003 hr
    
    
    
    
                        

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