ChemSpider 2D Image | 1-tert-Butyl 5-ethyl 1H-indole-1,5-dicarboxylate | C16H19NO4

1-tert-Butyl 5-ethyl 1H-indole-1,5-dicarboxylate

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID9993227

More details:

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

1H-Indole-1,5-dicarboxylate de 5-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1H-Indole-1,5-dicarboxylic acid, 1-(1,1-dimethylethyl) 5-ethyl ester [ACD/Index Name]
1-tert-Butyl 5-ethyl 1H-indole-1,5-dicarboxylate
5-Ethyl 1-(2-methyl-2-propanyl) 1H-indole-1,5-dicarboxylate [ACD/IUPAC Name]
5-Ethyl-1-(2-methyl-2-propanyl)-1H-indol-1,5-dicarboxylat [German] [ACD/IUPAC Name]
850407-50-0 [RN]
1-(tert-butyl) 5-ethyl 1H-indole-1,5-dicarboxylate
1h-indole-1,5-dicarboxylic acid,1-(1,1-dimethylethyl) 5-ethyl ester
MFCD13183405 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 400.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 196.0±26.5 °C
    Index of Refraction: 1.539
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 876.64
    ACD/KOC (pH 5.5): 4447.04
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 876.64
    ACD/KOC (pH 7.4): 4447.04
    Polar Surface Area: 58 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 38.5±7.0 dyne/cm
    Molar Volume: 253.4±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  12.45
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.067E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -5.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6001
   Biowin2 (Non-Linear Model)     :   0.7784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3549
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0957
 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):  0.00777 Pa (5.83E-005 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000386 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9465 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2154
      Log Koc:  3.333 

 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 = 2.055 (BCF = 113.6)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.532E+004  hours   (1472 days)
    Half-Life from Model Lake : 3.854E+005  hours   (1.606E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.103           4.94         1000       
   Water     14.7            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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