ChemSpider 2D Image | Ethyl indole-5-carboxylate | C11H11NO2

Ethyl indole-5-carboxylate

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID9162237

More details:

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

1H-Indole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Indole-5-carboxylic acid, ethyl ester [ACD/Index Name]
32996-16-0 [RN]
Ethyl 1H-indole-5-carboxylate [ACD/IUPAC Name]
Ethyl indole-5-carboxylate
Ethyl-1H-indol-5-carboxylat [German] [ACD/IUPAC Name]
(1-Phenyl-3-pyrrolidyl)methanol
(1-phenylpyrrolidin-3-yl)methanol
[32996-16-0] [RN]
1H-indole-5-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 342.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.9±20.4 °C
    Index of Refraction: 1.621
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.49
    ACD/KOC (pH 5.5): 963.52
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.49
    ACD/KOC (pH 7.4): 963.52
    Polar Surface Area: 42 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 156.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000402 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):  459.2
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-009  atm-m3/mole
   Group Method:   9.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.516E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -6.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8316
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9212  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5839
   Biowin6 (MITI Non-Linear Model):   0.6362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4772
 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):  0.0536 Pa (0.000402 mm Hg)
  Log Koa (Koawin est  ): 8.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-005 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00202 
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4446 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.9
      Log Koc:  2.935 

 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 = 1.133 (BCF = 13.6)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  8.86E+004  hours   (3692 days)
    Half-Life from Model Lake : 9.667E+005  hours   (4.028E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.125           4.99         1000       
   Water     21.5            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 637 hr

    Click to predict properties on the Chemicalize site


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