ChemSpider 2D Image | 2-Methoxyethyl 1,2-dimethyl-5-[(4-morpholinylcarbonyl)oxy]-1H-indole-3-carboxylate | C19H24N2O6

2-Methoxyethyl 1,2-dimethyl-5-[(4-morpholinylcarbonyl)oxy]-1H-indole-3-carboxylate

  • Molecular FormulaC19H24N2O6
  • Average mass376.404 Da
  • Monoisotopic mass376.163422 Da
  • ChemSpider ID580004

More details:

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

1,2-Diméthyl-5-[(4-morpholinylcarbonyl)oxy]-1H-indole-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 1,2-dimethyl-5-[(4-morpholinylcarbonyl)oxy]-, 2-methoxyethyl ester [ACD/Index Name]
2-Methoxyethyl 1,2-dimethyl-5-[(4-morpholinylcarbonyl)oxy]-1H-indole-3-carboxylate [ACD/IUPAC Name]
2-methoxyethyl 1,2-dimethyl-5-[(morpholin-4-ylcarbonyl)oxy]-1H-indole-3-carboxylate
2-Methoxyethyl-1,2-dimethyl-5-[(4-morpholinylcarbonyl)oxy]-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
[3-(2-methoxyethoxycarbonyl)-1,2-dimethylindol-5-yl] morpholine-4-carboxylate
1,2-Dimethyl-5-(morpholine-4-carbonyloxy)-1H-indole-3-carboxylic acid 2-methoxy-ethyl ester
2-methoxyethyl 1,2-dimethyl-5-(morpholine-4-carbonyloxy)-1H-indole-3-carboxylate
3-((2-methoxyethoxy)carbonyl)-1,2-dimethyl-1H-indol-5-yl morpholine-4-carboxylate
3-[(2-methoxyethyl)oxycarbonyl]-1,2-dimethylindol-5-yl morpholine-4-carboxylate

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

MLS000042681 [DBID]
SMR000047800 [DBID]
ZINC02224827 [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: 519.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.9±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 97.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.98
    ACD/KOC (pH 5.5): 705.69
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.98
    ACD/KOC (pH 7.4): 705.69
    Polar Surface Area: 79 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 292.3±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) =  1.91
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.94E-009  (Modified Grain method)
        Subcooled liquid VP: 2.74E-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):  99.58
           log Kow used: 1.91 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2606.4 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.87E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.452E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.91  (KowWin est)
      Log Kaw used:  -14.117  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.027
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1820
       Biowin2 (Non-Linear Model)     :   0.0285
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3687  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6392  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1402
       Biowin6 (MITI Non-Linear Model):   0.0400
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7518
     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):  3.65E-005 Pa (2.74E-007 mm Hg)
      Log Koa (Koawin est  ): 16.027
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0821 
           Octanol/air (Koa) model:  2.61E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.748 
           Mackay model           :  0.868 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 140.5094 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.913 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  28.87
          Log Koc:  1.460 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
      Kb Half-Life at pH 8:      97.540  days   
      Kb Half-Life at pH 7:       2.670  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.773 (BCF = 5.923)
           log Kow used: 1.91 (estimated)
     Volatilization from Water:
        Henry LC:  1.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.074E+012  hours   (2.531E+011 days)
        Half-Life from Model Lake : 6.627E+013  hours   (2.761E+012 days)
     Removal In Wastewater Treatment:
        Total removal:               2.17  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.08  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       9.13e-009       1.83         1000       
       Water     24.7            900          1000       
       Soil      75.2            1.8e+003     1000       
       Sediment  0.0863          8.1e+003     0          
         Persistence Time: 1.38e+003 hr

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