ChemSpider 2D Image | (S)-1-(tert-butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid | C11H19NO4

(S)-1-(tert-butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid

  • Molecular FormulaC11H19NO4
  • Average mass229.273 Da
  • Monoisotopic mass229.131409 Da
  • ChemSpider ID9382012

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(TERT-BUTOXYCARBONYL)-2-METHYLPYRROLIDINE-2-CARBOXYLIC ACID
(2S)-1-[(tert-Butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
(S)-1-(tert-butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 2-methyl-, 1-(1,1-dimethylethyl) ester, (2S)- [ACD/Index Name]
103336-06-7 [RN]
2-Methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolin [German] [ACD/IUPAC Name]
2-Méthyl-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-proline [French] [ACD/IUPAC Name]
6403143 [Beilstein]
T5NTJ AVOX1&1&1 BVQ B1 &&L or S Form [WLN]
(2S)-1-(tert-Butoxycarbonyl)-2-methyl-2-pyrrolidinecarboxylic acid
More...
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H52796

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

Density: 1.2±0.1 g/cm3
Boiling Point: 337.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 63.9±6.0 kJ/mol
Flash Point: 158.1±25.9 °C
Index of Refraction: 1.494
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.03
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 197.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000491 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):  947.2
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -8.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4228
   Biowin2 (Non-Linear Model)     :   0.1150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3638
   Biowin6 (MITI Non-Linear Model):   0.2780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3239
 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):  0.0655 Pa (0.000491 mm Hg)
  Log Koa (Koawin est  ): 10.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  0.0149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2122 E-12 cm3/molecule-sec
      Half-Life =     0.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.67
      Log Koc:  1.409 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.135E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.029E+017  years  
  Kb Half-Life at pH 7: 1.029E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+007  hours   (5.408E+005 days)
    Half-Life from Model Lake : 1.416E+008  hours   (5.9E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.000608        22.9         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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