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ChemSpider 2D Image | Ethyl 1-butyl-5-methoxy-2-methyl-1H-indole-3-carboxylate | C17H23NO3

Ethyl 1-butyl-5-methoxy-2-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID2372791

More details:

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

1-Butyl-5-méthoxy-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Butyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester
1H-Indole-3-carboxylic acid, 1-butyl-5-methoxy-2-methyl-, ethyl ester [ACD/Index Name]
Ethyl 1-butyl-5-methoxy-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-butyl-5-methoxy-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
17826-20-9 [RN]
ethyl 1-butyl-5-methoxy-2-methylindole-3-carboxylate

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

BAS 00796066 [DBID]
ZINC04785949 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 417.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.2±27.3 °C
    Index of Refraction: 1.532
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1480.47
    ACD/KOC (pH 5.5): 6470.97
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1480.47
    ACD/KOC (pH 7.4): 6470.97
    Polar Surface Area: 40 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 35.0±7.0 dyne/cm
    Molar Volume: 266.8±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-005 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):  0.7166
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.766E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -5.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0790
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6552
   Biowin6 (MITI Non-Linear Model):   0.5949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0754
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 11.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.0261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5052 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): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+004
      Log Koc:  4.060 

 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 = 3.173 (BCF = 1489)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.032E+004  hours   (1680 days)
    Half-Life from Model Lake :   4.4E+005  hours   (1.834E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.08            1.24         1000       
   Water     16.8            360          1000       
   Soil      62.6            720          1000       
   Sediment  20.5            3.24e+003    0          
     Persistence Time: 626 hr

    Click to predict properties on the Chemicalize site


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