ChemSpider 2D Image | TERT-BUTYL SPIRO[INDOLE-3,4'-PIPERIDINE]-1(2H)-CARBOXYLATE | C17H24N2O2

TERT-BUTYL SPIRO[INDOLE-3,4'-PIPERIDINE]-1(2H)-CARBOXYLATE

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID19762077

More details:






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

2-Methyl-2-propanyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-spiro[indole-3,4'-piperidine]-1(2H)-carboxylat [German] [ACD/IUPAC Name]
MFCD09266212 [MDL number]
Spiro[3H-indole-3,4'-piperidine]-1(2H)-carboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
Spiro[indole-3,4'-piperidine]-1(2H)-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
TERT-BUTYL SPIRO[INDOLE-3,4'-PIPERIDINE]-1(2H)-CARBOXYLATE
[676607-31-1]
1(2H)-N-Boc-spiro[indole-3,4'-piperidine]
180465-84-3 [RN]
393553-57-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy [NC-14689]
    • Safety:

      20/21/22 Novochemy [NC-14689]
      20/21/36/37/39 Novochemy [NC-14689]
      GHS07; GHS09 Novochemy [NC-14689]
      H332; H403 Novochemy [NC-14689]
      IRRITANT Matrix Scientific 089797
      P332+P313; P305+P351+P338 Novochemy [NC-14689]
      Warning Novochemy [NC-14689]
      Xn Novochemy [NC-14689]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 407.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 200.2±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.45
Polar Surface Area: 42 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 250.5±5.0 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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  19.41
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.323E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.0821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1154  (months      )
   Biowin4 (Primary Survey Model) :   3.3617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1120
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8756
 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):  0.00424 Pa (3.18E-005 mm Hg)
  Log Koa (Koawin est  ): 12.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0249 
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1060 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5248
      Log Koc:  3.720 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.323E-023  L/mol-sec
  Kb Half-Life at pH 8: 1.660E+021  years  
  Kb Half-Life at pH 7: 1.660E+022  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.795 (BCF = 623.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.355E+006  hours   (3.481E+005 days)
    Half-Life from Model Lake : 9.115E+007  hours   (3.798E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.000532        2.37         1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.26            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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