ChemSpider 2D Image | 1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(2-propyn-1-yl)-D-proline | C13H19NO4

1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(2-propyn-1-yl)-D-proline

  • Molecular FormulaC13H19NO4
  • Average mass253.294 Da
  • Monoisotopic mass253.131409 Da
  • ChemSpider ID5486287
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1,2-Pyrrolidinedicarboxylic acid, 2-(2-propyn-1-yl)-, 1-(1,1-dimethylethyl) ester, (2S)- [ACD/Index Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(2-propin-1-yl)-D-prolin [German] [ACD/IUPAC Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(2-propyn-1-yl)-D-proline [ACD/IUPAC Name]
1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-2-(2-propyn-1-yl)-D-proline [French] [ACD/IUPAC Name]
(2S)-1-(TERT-BUTOXYCARBONYL)-2-(PROP-2-YN-1-YL)PYRROLIDINE-2-CARBOXYLIC ACID
(2S)-1-[(TERT-BUTOXY)CARBONYL]-2-(PROP-2-YN-1-YL)PYRROLIDINE-2-CARBOXYLIC ACID
(S)-1-(tert-Butoxycarbonyl)-2-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid
(S)-1-(tert-Butoxycarbonyl)-2-(prop-2-yn-1-yl)pyrrolidine-2-carboxylicacid
[1217671-12-9] [RN]
1217671-12-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±6.0 kJ/mol
    Flash Point: 178.7±23.7 °C
    Index of Refraction: 1.512
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.96
    ACD/LogD (pH 7.4): -1.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 215.5±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) =  2.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  354.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.42E-006  (Modified Grain method)
        Subcooled liquid VP: 0.000105 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):  462.3
           log Kow used: 2.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3185.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.49E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.349E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.44  (KowWin est)
      Log Kaw used:  -9.215  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.655
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4113
       Biowin2 (Non-Linear Model)     :   0.0846
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5331  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7546  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3413
       Biowin6 (MITI Non-Linear Model):   0.2248
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2184
     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):  0.014 Pa (0.000105 mm Hg)
      Log Koa (Koawin est  ): 11.655
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000214 
           Octanol/air (Koa) model:  0.111 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00768 
           Mackay model           :  0.0169 
           Octanol/air (Koa) model:  0.899 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.1937 E-12 cm3/molecule-sec
          Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.687 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): 0.0123 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  94.06
          Log Koc:  1.973 
    
     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: 2.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.254E+007  hours   (2.606E+006 days)
        Half-Life from Model Lake : 6.822E+008  hours   (2.843E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.94  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.84  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       0.000126        13.4         1000       
       Water     16.6            900          1000       
       Soil      83.2            1.8e+003     1000       
       Sediment  0.123           8.1e+003     0          
         Persistence Time: 1.63e+003 hr
    
    
    
    
                        

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