ChemSpider 2D Image | tert-Butyl 3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate | C18H23NO3

tert-Butyl 3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

  • Molecular FormulaC18H23NO3
  • Average mass301.380 Da
  • Monoisotopic mass301.167786 Da
  • ChemSpider ID13334318

More details:

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

159634-59-0 [RN]
2,3-Dihydro-3-oxo-spiro[1H-indene-1,4'-piperidine]-1'-carboxylic acid tert-butyl ester
2-Methyl-2-propanyl 3-oxo-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-oxo-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxylat [German] [ACD/IUPAC Name]
3-Oxo-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Spiro[1H-indene-1,4'-piperidine]-1'-carboxylic acid, 2,3-dihydro-3-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
[159634-59-0] [RN]
1-(p-tolylmethyl)piperazine;1-(4-Methylbenzyl)-piperazine
1'-(tert-Butoxycarbonyl)-spiro[indane-3,4'-piperidine]-1-one
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: 439.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.8±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 84.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 285.44
    ACD/KOC (pH 5.5): 1991.87
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 285.44
    ACD/KOC (pH 7.4): 1991.87
    Polar Surface Area: 47 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 256.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  2.81
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.068 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-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -8.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3226
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0397  (months      )
   Biowin4 (Primary Survey Model) :   3.2774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1577
   Biowin6 (MITI Non-Linear Model):   0.0829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4448
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 13.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  3.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7276 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3827
      Log Koc:  3.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.735 (BCF = 54.33)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.411E+007  hours   (1.421E+006 days)
    Half-Life from Model Lake : 3.721E+008  hours   (1.55E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000145        9.26         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement