ChemSpider 2D Image | tert-butyl 2-benzyl-1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate | C19H26N2O3

tert-butyl 2-benzyl-1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate

  • Molecular FormulaC19H26N2O3
  • Average mass330.421 Da
  • Monoisotopic mass330.194336 Da
  • ChemSpider ID8217853

More details:

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

155600-89-8 [RN]
2,7-Diazaspiro[3.5]nonane-7-carboxylic acid, 1-oxo-2-(phenylmethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Benzyl-1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-benzyl-1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-benzyl-1-oxo-2,7-diazaspiro[3.5]nonan-7-carboxylat [German] [ACD/IUPAC Name]
tert-butyl 2-benzyl-1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
[155600-89-8] [RN]
2-Benzyl-1-oxo-2,7-diaza-spiro[3.5]
2-Benzyl-1-oxo-2,7-diaza-spiro[3.5]; nonane-7-carboxylic acid tert-butyl; ester
2-Benzyl-1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 497.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.6±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.23
    ACD/KOC (pH 5.5): 677.20
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.23
    ACD/KOC (pH 7.4): 677.20
    Polar Surface Area: 50 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 49.8±5.0 dyne/cm
    Molar Volume: 279.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 8.03E-007 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):  13.48
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -9.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6402
   Biowin2 (Non-Linear Model)     :   0.5915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9658  (months      )
   Biowin4 (Primary Survey Model) :   3.4681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5053
 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):  0.000107 Pa (8.03E-007 mm Hg)
  Log Koa (Koawin est  ): 12.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  0.575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2511 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.967E+004
      Log Koc:  4.294 

 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 = 1.807 (BCF = 64.05)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.601E+007  hours   (2.334E+006 days)
    Half-Life from Model Lake : 6.111E+008  hours   (2.546E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000222        4.48         1000       
   Water     9.76            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.46            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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