ChemSpider 2D Image | tert-Butyl 3,5-dioxopiperidine-1-carboxylate | C10H15NO4

tert-Butyl 3,5-dioxopiperidine-1-carboxylate

  • Molecular FormulaC10H15NO4
  • Average mass213.230 Da
  • Monoisotopic mass213.100113 Da
  • ChemSpider ID10698032

More details:

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

1-Piperidinecarboxylic acid, 3,5-dioxo-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3,5-dioxo-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3,5-dioxo-1-piperidincarboxylat [German] [ACD/IUPAC Name]
3,5-Dioxo-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
396731-40-1 [RN]
tert-Butyl 3,5-dioxopiperidine-1-carboxylate
[396731-40-1] [RN]
1,1-dimethylethyl 3,5-dioxo-1-piperidinecarboxylate
1-PIPERIDINECARBOXYLIC ACID 3,5-DIOXO-1,1-DIMETHYLETHYL ESTER
3,5-Dioxo-piperidine-1-carboxylic acid tert-butyl ester
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 346.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.2±25.1 °C
    Index of Refraction: 1.494
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.26
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.34
    ACD/KOC (pH 5.5): 64.04
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.33
    ACD/KOC (pH 7.4): 63.74
    Polar Surface Area: 64 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 177.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000127  (Modified Grain method)
    Subcooled liquid VP: 0.000728 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):  950.8
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5553
   Biowin2 (Non-Linear Model)     :   0.1626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.4067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8807
 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):  0.0971 Pa (0.000728 mm Hg)
  Log Koa (Koawin est  ): 10.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  0.0167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00247 
       Octanol/air (Koa) model:  0.572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2347 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.072E-016  L/mol-sec
  Kb Half-Life at pH 8: 3.617E+013  years  
  Kb Half-Life at pH 7: 3.617E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.738 (BCF = 5.465)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.202E+007  hours   (1.334E+006 days)
    Half-Life from Model Lake : 3.493E+008  hours   (1.456E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000269        18           1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement