ChemSpider 2D Image | (S)-tert-butyl 2-formylpiperidine-1-carboxylate | C11H19NO3

(S)-tert-butyl 2-formylpiperidine-1-carboxylate

  • Molecular FormulaC11H19NO3
  • Average mass213.273 Da
  • Monoisotopic mass213.136490 Da
  • ChemSpider ID9271086

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Formyl-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(s)-2-formyl-1-piperidinecarboxylic acid tert-butyl ester
(S)-tert-butyl 2-formylpiperidine-1-carboxylate
1,1-Dimethylethyl (2S)-2-formyl-1-piperidinecarboxylate
150521-32-7 [RN]
2-Methyl-2-propanyl (2S)-2-formyl-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-formyl-1-piperidincarboxylat [German] [ACD/IUPAC Name]
(2S)-1-(tert-Butoxycarbonyl)-2-formylpiperidine
(2S)-2-Formylpiperidine N-BOC protected
(2S)-2-Formylpiperidine, N-BOC protected
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329761839 [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: 295.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±3.0 kJ/mol
    Flash Point: 132.5±25.4 °C
    Index of Refraction: 1.519
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.35
    ACD/KOC (pH 5.5): 159.03
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.35
    ACD/KOC (pH 7.4): 159.03
    Polar Surface Area: 47 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 191.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00175  (Modified Grain method)
    Subcooled liquid VP: 0.00466 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):  708.2
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.935E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -6.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8262
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7769  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6058
   Biowin6 (MITI Non-Linear Model):   0.6910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0549
 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):  0.621 Pa (0.00466 mm Hg)
  Log Koa (Koawin est  ): 8.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-006 
       Octanol/air (Koa) model:  7.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000386 
       Octanol/air (Koa) model:  0.00591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3068 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.03
      Log Koc:  1.839 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.743E-019  L/mol-sec
  Kb Half-Life at pH 8: 2.254E+016  years  
  Kb Half-Life at pH 7: 2.254E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.853 (BCF = 7.124)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+005  hours   (4211 days)
    Half-Life from Model Lake : 1.103E+006  hours   (4.595E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.062           4.81         1000       
   Water     24.4            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0966          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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