ChemSpider 2D Image | Ethyl 5-(2-ethoxy-2-oxoethoxy)-1-ethyl-2-methyl-1H-indole-3-carboxylate | C18H23NO5

Ethyl 5-(2-ethoxy-2-oxoethoxy)-1-ethyl-2-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC18H23NO5
  • Average mass333.379 Da
  • Monoisotopic mass333.157623 Da
  • ChemSpider ID786704

More details:

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

1H-Indole-3-carboxylic acid, 5-(2-ethoxy-2-oxoethoxy)-1-ethyl-2-methyl-, ethyl ester [ACD/Index Name]
5-(2-Éthoxy-2-oxoéthoxy)-1-éthyl-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(2-ethoxy-2-oxoethoxy)-1-ethyl-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(2-ethoxy-2-oxoethoxy)-1-ethyl-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
59839-76-8 [RN]
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-ethyl-2-methylindole-3-carboxylate

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

BAS 06105519 [DBID]
MLS000049071 [DBID]
MLS000114705 [DBID]
SMR000074349 [DBID]
ZINC00477290 [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: 461.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.9±27.3 °C
    Index of Refraction: 1.537
    Molar Refractivity: 89.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 652.03
    ACD/KOC (pH 5.5): 3597.94
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 652.03
    ACD/KOC (pH 7.4): 3597.94
    Polar Surface Area: 67 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 38.2±7.0 dyne/cm
    Molar Volume: 286.7±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-007  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  2.559
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.211E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -7.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1238
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8333  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8680
   Biowin6 (MITI Non-Linear Model):   0.8264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5650
 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):  0.000573 Pa (4.3E-006 mm Hg)
  Log Koa (Koawin est  ): 11.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00523 
       Octanol/air (Koa) model:  0.231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3268 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3104
      Log Koc:  3.492 

 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 = 2.441 (BCF = 276.1)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.415E+006  hours   (1.423E+005 days)
    Half-Life from Model Lake : 3.726E+007  hours   (1.552E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00261         1.24         1000       
   Water     11.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.17            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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