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ChemSpider 2D Image | 1-Boc-3-piperidone | C10H17NO3

1-Boc-3-piperidone

  • Molecular FormulaC10H17NO3
  • Average mass199.247 Da
  • Monoisotopic mass199.120850 Da
  • ChemSpider ID2037585

More details:






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

1-Boc-3-piperidone
1-Piperidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-oxo-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-oxo-1-piperidincarboxylat [German] [ACD/IUPAC Name]
3-Oxo-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
N-Boc-3-piperidone
tert-butyl 3-Oxopiperidine-1-carboxylate
tert-Butyl-3-oxopiperidin-1-carboxylat
[98977-36-7]
1-(TERT-BUTOXYCARBONYL)-3-PIPERIDINONE
More...

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

650811_ALDRICH [DBID]
MFCD01631193 [DBID]
ZINC04202422 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-01998]
      yellow solid Novochemy [NC-01998]
    • Safety:

      20/21/22 Novochemy [NC-01998]
      20/21/36/37/39 Novochemy [NC-01998]
      GHS07; GHS09 Novochemy [NC-01998]
      H304; H332 Novochemy [NC-01998]
      Irritant SynQuest 4H51-1-88
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-01998]
      R22 Novochemy [NC-01998]
      REFRIGERATE Matrix Scientific 011166
      Warning Novochemy [NC-01998]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L19276
      Xn Abblis Chemicals AB1001282

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

Density: 1.1±0.1 g/cm3
Boiling Point: 289.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 129.1±25.4 °C
Index of Refraction: 1.481
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 52.22
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 52.22
Polar Surface Area: 47 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 181.2±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00228  (Modified Grain method)
    Subcooled liquid VP: 0.00664 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):  1281
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -6.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5551
   Biowin2 (Non-Linear Model)     :   0.2714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3414
   Biowin6 (MITI Non-Linear Model):   0.3611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6088
 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):  0.885 Pa (0.00664 mm Hg)
  Log Koa (Koawin est  ): 8.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-006 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000122 
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.00856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4138 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.36
      Log Koc:  1.496 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.462E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.502E+012  years  
  Kb Half-Life at pH 7: 1.502E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.686 (BCF = 4.855)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.355E+005  hours   (9811 days)
    Half-Life from Model Lake : 2.569E+006  hours   (1.07E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0344          11.5         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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