ChemSpider 2D Image | tert-butyl 4-(1H-indol-3-yl)-3,6-dihydropyridine-1(2H)-carboxylate | C18H22N2O2

tert-butyl 4-(1H-indol-3-yl)-3,6-dihydropyridine-1(2H)-carboxylate

  • Molecular FormulaC18H22N2O2
  • Average mass298.379 Da
  • Monoisotopic mass298.168121 Da
  • ChemSpider ID10825244

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

1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-4-(1H-indol-3-yl)-, 1,1-dimethylethyl ester [ACD/Index Name]
1,1-Dimethylethyl 3,6-dihydro-4-(1H-indol-3-yl)-1(2H)-pyridinecarboxylate
155302-27-5 [RN]
2-Methyl-2-propanyl 4-(1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridincarboxylat [German] [ACD/IUPAC Name]
4-(1H-Indol-3-yl)-3,6-dihydro-1(2H)-pyridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-(1H-indol-3-yl)-3,6-dihydropyridine-1(2H)-carboxylate
tert-Butyl 4-(1H-indol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
[155302-27-5] [RN]
4-(1H-Indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl 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: 464.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 235.0±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 362.50
    ACD/KOC (pH 5.5): 2363.50
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 362.50
    ACD/KOC (pH 7.4): 2363.50
    Polar Surface Area: 45 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 252.6±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) =  4.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  422.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.85E-008  (Modified Grain method)
        Subcooled liquid VP: 2.34E-006 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):  1.217
           log Kow used: 4.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.7315 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.98E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.533E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.70  (KowWin est)
      Log Kaw used:  -9.914  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.614
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5011
       Biowin2 (Non-Linear Model)     :   0.1254
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2809  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0437
       Biowin6 (MITI Non-Linear Model):   0.0204
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6476
     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):  0.000312 Pa (2.34E-006 mm Hg)
      Log Koa (Koawin est  ): 14.614
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00962 
           Octanol/air (Koa) model:  101 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.258 
           Mackay model           :  0.435 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 251.6559 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.510 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.951E+004
          Log Koc:  4.900 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.857E-012  L/mol-sec
      Kb Half-Life at pH 8: 1.183E+010  years  
      Kb Half-Life at pH 7: 1.183E+011  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.918 (BCF = 828.7)
           log Kow used: 4.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.394E+008  hours   (1.414E+007 days)
        Half-Life from Model Lake : 3.702E+009  hours   (1.543E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              65.98  percent
        Total biodegradation:        0.60  percent
        Total sludge adsorption:    65.39  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       2.83e-005       0.238        1000       
       Water     9.41            900          1000       
       Soil      79.5            1.8e+003     1000       
       Sediment  11.1            8.1e+003     0          
         Persistence Time: 2.06e+003 hr
    
    
    
    
                        

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