ChemSpider 2D Image | Ethyl 2-methyl-5-(2-phenoxyacetoxy)-1-phenyl-1H-indole-3-carboxylate | C26H23NO5

Ethyl 2-methyl-5-(2-phenoxyacetoxy)-1-phenyl-1H-indole-3-carboxylate

  • Molecular FormulaC26H23NO5
  • Average mass429.465 Da
  • Monoisotopic mass429.157623 Da
  • ChemSpider ID1029575

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

1H-Indole-3-carboxylic acid, 2-methyl-5-[(2-phenoxyacetyl)oxy]-1-phenyl-, ethyl ester [ACD/Index Name]
2-Méthyl-5-(2-phénoxyacétoxy)-1-phényl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-methyl-5-(2-phenoxyacetoxy)-1-phenyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-methyl-5-(2-phenoxyacetoxy)-1-phenyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
2-Methyl-5-(2-phenoxy-acetoxy)-1-phenyl-1H-indole-3-carboxylic acid ethyl ester
3-(ethoxycarbonyl)-2-methyl-1-phenylindol-5-yl 2-phenoxyacetate
342594-23-4 [RN]
AC1LOMI6
AGN-PC-0K2867
CHEMBL1356907
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37051050 [DBID]
EU-0039166 [DBID]
NCGC00098757-01 [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: 551.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.2±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 121.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.68
    ACD/LogD (pH 5.5): 5.86
    ACD/BCF (pH 5.5): 16595.41
    ACD/KOC (pH 5.5): 36496.77
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16595.41
    ACD/KOC (pH 7.4): 36496.77
    Polar Surface Area: 67 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 359.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  0.03795
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3342
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5647
   Biowin6 (MITI Non-Linear Model):   0.2869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1542
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 17.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  1.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2666 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.43E+005
      Log Koc:  5.646 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.548E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.233  hours  
  Kb Half-Life at pH 7:       1.764  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.559 (BCF = 3619)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+011  hours   (4.514E+009 days)
    Half-Life from Model Lake : 1.182E+012  hours   (4.924E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       2.79e-005       2.75         1000       
   Water     5.29            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  35.8            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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