ChemSpider 2D Image | tert-butyl 3-(3-methoxy-3-oxopropyl)-1H-indole-1-carboxylate | C17H21NO4

tert-butyl 3-(3-methoxy-3-oxopropyl)-1H-indole-1-carboxylate

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID13573479

More details:

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

1H-Indole-3-propanoic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, methyl ester [ACD/Index Name]
253605-13-9 [RN]
2-Methyl-2-propanyl 3-(3-methoxy-3-oxopropyl)-1H-indole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-(3-methoxy-3-oxopropyl)-1H-indol-1-carboxylat [German] [ACD/IUPAC Name]
3-(2-Methoxycarbonyl-ethyl)-indole-1-carboxylic acid tert-butyl ester
3-(3-Méthoxy-3-oxopropyl)-1H-indole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 3-(3-methoxy-3-oxopropyl)-1H-indole-1-carboxylate
[253605-13-9] [RN]
1H-INDOLE-3-PROPANOICACID, 1-[(1,1-DIMETHYLETHOXY)CARBONYL]-, METHYL ESTER
3-(2-Methoxycarbonylethyl)indole-1-carboxylicacidtert-butylester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.8±26.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 84.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 320.22
    ACD/KOC (pH 5.5): 2162.73
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 320.22
    ACD/KOC (pH 7.4): 2162.73
    Polar Surface Area: 58 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 38.1±7.0 dyne/cm
    Molar Volume: 269.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  6.275
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6480
   Biowin2 (Non-Linear Model)     :   0.8368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2574
   Biowin6 (MITI Non-Linear Model):   0.0829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2175
 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):  0.00409 Pa (3.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000733 
       Octanol/air (Koa) model:  0.00353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0258 
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2244 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3972
      Log Koc:  3.599 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-002  L/mol-sec
  Kb Half-Life at pH 8:      94.207  days   
  Kb Half-Life at pH 7:       2.579  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.250 (BCF = 177.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.868E+004  hours   (3695 days)
    Half-Life from Model Lake : 9.675E+005  hours   (4.031E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0336          1.27         1000       
   Water     15              900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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