ChemSpider 2D Image | tert-Butyl-1'H-spiro[inden-1,4'-piperidin]-1'-carboxylat | C18H23NO2

tert-Butyl-1'H-spiro[inden-1,4'-piperidin]-1'-carboxylat

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID2887176

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

137419-24-0 [RN]
1'H-Spiro[indene-1,4'-piperidine]-1'-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 1'H-spiro[indene-1,4'-piperidine]-1'-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1'H-spiro[indene-1,4'-piperidine]-1'-carboxylat [German] [ACD/IUPAC Name]
2-tert-butylspiro[indene-1,4'-piperidine]-1'-carboxylic acid
Spiro[1H-indene-1,4'-piperidine]-1'-carboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 1'H-spiro[indene-1,4'-piperidine]-1'-carboxylate
tert-Butyl-1'H-spiro[inden-1,4'-piperidin]-1'-carboxylat
(5(6)-TAMRASE; 9-[2-Carboxy-4(or 5)-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)-xanthylium inner salt
[137419-24-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

137419-24-0, 148835-99-8 [DBID]
CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 406.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.5±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 83.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 836.36
    ACD/KOC (pH 5.5): 4299.81
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 836.36
    ACD/KOC (pH 7.4): 4299.82
    Polar Surface Area: 30 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 45.5±5.0 dyne/cm
    Molar Volume: 252.5±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-006  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  0.3677
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.424E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -6.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3234
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0975  (months      )
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0803
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0799
 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):  0.0109 Pa (8.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00983 
       Mackay model           :  0.0215 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6989 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.095E+004
      Log Koc:  4.612 

 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 = 3.455 (BCF = 2851)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.971E+004  hours   (4154 days)
    Half-Life from Model Lake : 1.088E+006  hours   (4.533E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0184          2.49         1000       
   Water     5.19            1.44e+003    1000       
   Soil      58.2            2.88e+003    1000       
   Sediment  36.6            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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