ChemSpider 2D Image | tert-Butyl 1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxylate | C16H20N2O2

tert-Butyl 1,3,4,9-tetrahydro-2H-β-carboline-2-carboxylate

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID13359958

More details:

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

1,3,4,9-Tétrahydro-2H-β-carboline-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,3,4,9-Tetrahydro-b-carboline-2-carboxylic acid tert-butyl ester
168824-94-0 [RN]
2H-Pyrido[3,4-b]indole-2-carboxylic acid, 1,3,4,9-tetrahydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 1,3,4,9-tetrahydro-2H-β-carboline-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1,3,4,9-tetrahydro-2H-β-carbolin-2-carboxylat [German] [ACD/IUPAC Name]
MFCD09029520 [MDL number]
tert-butyl 1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indole-2-carboxylate
tert-Butyl 1,3,4,9-tetrahydro-2H-β-carboline-2-carboxylate
tert-Butyl 3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxylate
More...

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: 424.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.4±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 228.15
    ACD/KOC (pH 5.5): 1696.75
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.15
    ACD/KOC (pH 7.4): 1696.75
    Polar Surface Area: 45 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 226.9±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  7.771
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -9.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5682
   Biowin2 (Non-Linear Model)     :   0.2699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1315
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3677
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 13.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  17.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.9718 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.337E+004
      Log Koc:  4.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.190E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.846E+011  years  
  Kb Half-Life at pH 7: 1.846E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.328 (BCF = 212.6)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.355E+008  hours   (1.398E+007 days)
    Half-Life from Model Lake :  3.66E+009  hours   (1.525E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       2.29e-005       1.17         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement