ChemSpider 2D Image | Ethyl 5-isopropyl-1H-indole-2-carboxylate | C14H17NO2

Ethyl 5-isopropyl-1H-indole-2-carboxylate

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID3902471

More details:






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

1H-Indole-2-carboxylic acid, 5-(1-methylethyl)-, ethyl ester [ACD/Index Name]
5-Isopropyl-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
881041-38-9 [RN]
Ethyl 5-isopropyl-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-5-isopropyl-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
[881041-38-9] [RN]
5-Isopropyl-1H-indole-2-carboxylic acid ethyl ester
ethyl 5-(propan-2-yl)-1H-indole-2-carboxylate
ethyl 5-propan-2-yl-1H-indole-2-carboxylate
ETHYL-5-ISOPROPYL-1H-INDOLE-2-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04235019 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 368.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.7±22.3 °C
    Index of Refraction: 1.585
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 917.43
    ACD/KOC (pH 5.5): 4594.19
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 917.43
    ACD/KOC (pH 7.4): 4594.19
    Polar Surface Area: 42 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 206.3±3.0 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) =  3.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  358.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  117.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
        Subcooled liquid VP: 8.48E-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):  15.83
           log Kow used: 3.84 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20.316 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.47E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.999E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.84  (KowWin est)
      Log Kaw used:  -6.221  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.061
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8663
       Biowin2 (Non-Linear Model)     :   0.9876
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7534  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6745  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4415
       Biowin6 (MITI Non-Linear Model):   0.3835
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3321
     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):  0.0113 Pa (8.48E-005 mm Hg)
      Log Koa (Koawin est  ): 10.061
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000265 
           Octanol/air (Koa) model:  0.00282 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00949 
           Mackay model           :  0.0208 
           Octanol/air (Koa) model:  0.184 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  74.2695 E-12 cm3/molecule-sec
          Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.728 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4252
          Log Koc:  3.629 
    
     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 = 2.255 (BCF = 179.7)
           log Kow used: 3.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.058E+004  hours   (2524 days)
        Half-Life from Model Lake : 6.609E+005  hours   (2.754E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              23.33  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.06  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       0.143           3.46         1000       
       Water     19.4            360          1000       
       Soil      78.7            720          1000       
       Sediment  1.75            3.24e+003    0          
         Persistence Time: 613 hr
    
    
    
    
                        

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