ChemSpider 2D Image | Ethyl 3-{[N-(2,2-dimethoxyethyl)-N-methylglycyl]amino}-5-methoxy-1-methyl-1H-indole-2-carboxylate | C20H29N3O6

Ethyl 3-{[N-(2,2-dimethoxyethyl)-N-methylglycyl]amino}-5-methoxy-1-methyl-1H-indole-2-carboxylate

  • Molecular FormulaC20H29N3O6
  • Average mass407.461 Da
  • Monoisotopic mass407.205627 Da
  • ChemSpider ID3554641

More details:

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

1H-Indole-2-carboxylic acid, 3-[[2-[(2,2-dimethoxyethyl)methylamino]acetyl]amino]-5-methoxy-1-methyl-, ethyl ester [ACD/Index Name]
3-{[N-(2,2-Diméthoxyéthyl)-N-méthylglycyl]amino}-5-méthoxy-1-méthyl-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{[N-(2,2-dimethoxyethyl)-N-methylglycyl]amino}-5-methoxy-1-methyl-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-{[N-(2,2-dimethoxyethyl)-N-methylglycyl]amino}-5-methoxy-1-methyl-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
877647-09-1 [RN]
ethyl 3-[[2-[2,2-dimethoxyethyl(methyl)amino]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.6±30.1 °C
    Index of Refraction: 1.542
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.75
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.67
    ACD/KOC (pH 7.4): 169.97
    Polar Surface Area: 91 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 339.0±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-009 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):  308.9
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -17.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1698
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0545  (months      )
   Biowin4 (Primary Survey Model) :   3.4639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2083
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8229
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 18.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  7.83E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.4835 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.888 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.3
      Log Koc:  2.325 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.156 (BCF = 1.434)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+016  hours   (4.984E+014 days)
    Half-Life from Model Lake : 1.305E+017  hours   (5.437E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.89e-010       0.863        1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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