ChemSpider 2D Image | Ethyl 1-ethyl-5-[(4-methoxybenzoyl)oxy]-2-methyl-1H-indole-3-carboxylate | C22H23NO5

Ethyl 1-ethyl-5-[(4-methoxybenzoyl)oxy]-2-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC22H23NO5
  • Average mass381.422 Da
  • Monoisotopic mass381.157623 Da
  • ChemSpider ID1129343

More details:

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

1-Éthyl-5-[(4-méthoxybenzoyl)oxy]-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 1-ethyl-5-[(4-methoxybenzoyl)oxy]-2-methyl-, ethyl ester [ACD/Index Name]
Ethyl 1-ethyl-5-[(4-methoxybenzoyl)oxy]-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-ethyl-5-[(4-methoxybenzoyl)oxy]-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1-Ethyl-5-(4-methoxy-benzoyloxy)-2-methyl-1H-indole-3-carboxylic acid ethyl ester
373611-30-4 [RN]
ethyl 1-ethyl-5-((4-methoxybenzoyl)oxy)-2-methyl-1H-indole-3-carboxylate
ethyl 1-ethyl-5-(4-methoxybenzoyl)oxy-2-methylindole-3-carboxylate
ethyl 1-ethyl-5-[(4-methoxyphenyl)carbonyloxy]-2-methyl-1H-indole-3-carboxylate
ethyl 1-ethyl-5-{[(4-methoxyphenyl)carbonyl]oxy}-2-methyl-1H-indole-3-carboxylate

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

ZINC01184659 [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: 287.1±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 105.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3333.59
    ACD/KOC (pH 5.5): 11568.99
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3333.59
    ACD/KOC (pH 7.4): 11568.99
    Polar Surface Area: 67 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 40.3±7.0 dyne/cm
    Molar Volume: 322.4±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  0.176
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.785E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -8.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1009
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6591
   Biowin6 (MITI Non-Linear Model):   0.4488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1313
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  22.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1427 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.447E+004
      Log Koc:  4.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.660E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.214  days   
  Kb Half-Life at pH 7:     172.142  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.227 (BCF = 1685)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.424E+007  hours   (1.426E+006 days)
    Half-Life from Model Lake : 3.735E+008  hours   (1.556E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.00178         2.91         1000       
   Water     7.7             900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  21.8            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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