ChemSpider 2D Image | Ethyl 5-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-2-methyl-1H-indole-3-carboxylate | C21H23NO5

Ethyl 5-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-2-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID535505

More details:

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

1H-Indole-3-carboxylic acid, 5-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-2-methyl-, ethyl ester [ACD/Index Name]
5-Hydroxy-1-[2-(2-méthoxyphénoxy)éthyl]-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Hydroxy-1-[2-(2-methoxy-phenoxy)-ethyl]-2-methyl-1H-indole-3-carboxylic acid ethyl ester
Ethyl 5-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 5-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-2-methylindole-3-carboxylate

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

A2538/0107983 [DBID]
ZINC00718467 [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: 548.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 285.6±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 864.13
ACD/KOC (pH 5.5): 4401.27
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 850.96
ACD/KOC (pH 7.4): 4334.20
Polar Surface Area: 70 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 307.2±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  3.879
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.037E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -12.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1802
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6596
   Biowin6 (MITI Non-Linear Model):   0.4791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3237
 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):  5.2E-007 Pa (3.9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6452 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.41E+004
      Log Koc:  4.974 

 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 = 2.605 (BCF = 402.6)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+011  hours   (7.431E+009 days)
    Half-Life from Model Lake : 1.946E+012  hours   (8.106E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.41e-005       1.11         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.86            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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