ChemSpider 2D Image | (S)-1-Boc-2-Ethynylpyrrolidine | C11H17NO2

(S)-1-Boc-2-Ethynylpyrrolidine

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID9205875

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Éthynyl-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(S)-1-Boc-2-Ethynylpyrrolidine
130495-08-8 [RN]
1-Pyrrolidinecarboxylic acid, 2-ethynyl-, 1,1-dimethylethyl ester, (2S)- [ACD/Index Name]
2-Methyl-2-propanyl (2S)-2-ethynyl-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-ethinyl-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate
(2R)-1-N-Boc-2-ethynylpiperidine
(S)-N-BOC-2-ETHYNYLPYRROLIDINE
(S)-tert-butyl 2-ethynylpyrrolidine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 249.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 104.5±24.3 °C
    Index of Refraction: 1.492
    Molar Refractivity: 54.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.75
    ACD/KOC (pH 5.5): 238.87
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.75
    ACD/KOC (pH 7.4): 238.87
    Polar Surface Area: 30 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 38.3±5.0 dyne/cm
    Molar Volume: 187.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0193  (Modified Grain method)
    Subcooled liquid VP: 0.0335 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):  213.8
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  624.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -5.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.3828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2282
   Biowin6 (MITI Non-Linear Model):   0.1604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0575
 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):  4.47 Pa (0.0335 mm Hg)
  Log Koa (Koawin est  ): 8.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  4.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  0.00339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9786 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.429 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  593.2
      Log Koc:  2.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.210E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.815E+016  years  
  Kb Half-Life at pH 7: 1.815E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.405 (BCF = 25.44)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+004  hours   (450.4 days)
    Half-Life from Model Lake :  1.18E+005  hours   (4918 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.233           8.85         1000       
   Water     18.4            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.235           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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