ChemSpider 2D Image | Ethyl 5-methoxy-1-(4-methoxyphenyl)-2-methyl-1H-indole-3-carboxylate | C20H21NO4

Ethyl 5-methoxy-1-(4-methoxyphenyl)-2-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC20H21NO4
  • Average mass339.385 Da
  • Monoisotopic mass339.147064 Da
  • ChemSpider ID800900

More details:

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

1H-Indole-3-carboxylic acid, 5-methoxy-1-(4-methoxyphenyl)-2-methyl-, ethyl ester [ACD/Index Name]
5-Méthoxy-1-(4-méthoxyphényl)-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-methoxy-1-(4-methoxyphenyl)-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-methoxy-1-(4-methoxyphenyl)-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
19616-07-0 [RN]
5-Methoxy-1-(4-methoxy-phenyl)-2-methyl-1H-indole-3-carboxylic acid ethyl ester
ethyl 5-methoxy-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate

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

A3727/0157965 [DBID]
ChemDiv3_001516 [DBID]
ZINC00503643 [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: 430.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.9±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 95.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1564.45
    ACD/KOC (pH 5.5): 6731.66
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1564.45
    ACD/KOC (pH 7.4): 6731.66
    Polar Surface Area: 50 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 293.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  0.5134
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-013  atm-m3/mole
   Group Method:   1.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.967E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0786
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5863
   Biowin6 (MITI Non-Linear Model):   0.3671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1115
 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):  3.88E-005 Pa (2.91E-007 mm Hg)
  Log Koa (Koawin est  ): 16.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  4.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8193 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.898E+004
      Log Koc:  4.462 

 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 = 3.038 (BCF = 1091)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.895E+005  hours   (4.123E+004 days)
    Half-Life from Model Lake :  1.08E+007  hours   (4.498E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0181          1.17         1000       
   Water     10.6            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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