ChemSpider 2D Image | Ethyl 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethyl-1H-indole-3-carboxylate | C17H21NO5

Ethyl 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethyl-1H-indole-3-carboxylate

  • Molecular FormulaC17H21NO5
  • Average mass319.352 Da
  • Monoisotopic mass319.141968 Da
  • ChemSpider ID617607

More details:

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

1H-Indole-3-carboxylic acid, 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethyl-, ethyl ester [ACD/Index Name]
5-(2-Éthoxy-2-oxoéthoxy)-1,2-diméthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Ethoxycarbonylmethoxy-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester
Ethyl 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(2-ethoxy-2-oxoethoxy)-1,2-dimethyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
64199-44-6 [RN]
AC1LE8UG
AGN-PC-0JV8RY
ethyl 1,2-dimethyl-3-carbethoxy-5-indolyloxyacetate
ethyl 2-[3-(ethoxycarbonyl)-1,2-dimethylindol-5-yloxy]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02375830 [DBID]
BIM-0003465.P001 [DBID]
CBMicro_003358 [DBID]
ZINC00096587 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 451.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.6±27.3 °C
    Index of Refraction: 1.540
    Molar Refractivity: 84.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 356.49
    ACD/KOC (pH 5.5): 2335.40
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 356.49
    ACD/KOC (pH 7.4): 2335.40
    Polar Surface Area: 67 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 38.5±7.0 dyne/cm
    Molar Volume: 270.6±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-007  (Modified Grain method)
    Subcooled liquid VP: 8.25E-006 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):  8.146
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.781E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -8.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1304
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8603
   Biowin6 (MITI Non-Linear Model):   0.8228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5390
 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):  0.0011 Pa (8.25E-006 mm Hg)
  Log Koa (Koawin est  ): 11.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00273 
       Octanol/air (Koa) model:  0.0991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0897 
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3616 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1606
      Log Koc:  3.206 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.243E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.891  days   
  Kb Half-Life at pH 7:      18.906  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.063 (BCF = 115.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.433E+006  hours   (1.847E+005 days)
    Half-Life from Model Lake : 4.837E+007  hours   (2.015E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00187         1.25         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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