ChemSpider 2D Image | (4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenoxy-L-proline | C16H21NO5

(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenoxy-L-proline

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID2036777
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenoxy-L-prolin [German] [ACD/IUPAC Name]
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-phenoxy-L-proline [ACD/IUPAC Name]
(4R)-1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-phénoxy-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-phenoxy-, 1-(1,1-dimethylethyl) ester, (2S,4R)- [ACD/Index Name]
(2S,4R)-1-(tert-butoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid
(2S,4R)-Boc-4-phenoxy-Pro-OH
(2S,4R)-BOC-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID
(2S,4R)-Boc-4-phenoxy-pyrrolidine-2-carboxylicacid
(4R)-1-Boc-4-phenoxy-L-proline
[147267-15-0] [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: 455.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 229.4±28.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.59
    ACD/LogD (pH 7.4): -0.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 248.7±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) =  2.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  414.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  168.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
        Subcooled liquid VP: 3.72E-006 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):  84.19
           log Kow used: 2.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  331.05 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.23E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.908E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.95  (KowWin est)
      Log Kaw used:  -11.040  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.990
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8295
       Biowin2 (Non-Linear Model)     :   0.9322
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5896  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9121  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3050
       Biowin6 (MITI Non-Linear Model):   0.0999
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2078
     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):  0.000496 Pa (3.72E-006 mm Hg)
      Log Koa (Koawin est  ): 13.990
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00605 
           Octanol/air (Koa) model:  24 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.179 
           Mackay model           :  0.326 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  51.6932 E-12 cm3/molecule-sec
          Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.483 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  257.7
          Log Koc:  2.411 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.245E-020  L/mol-sec
      Kb Half-Life at pH 8: 3.517E+017  years  
      Kb Half-Life at pH 7: 3.517E+018  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.603E+009  hours   (1.918E+008 days)
        Half-Life from Model Lake : 5.021E+010  hours   (2.092E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.29  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.17  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       2.2e-006        4.97         1000       
       Water     13              900          1000       
       Soil      86.7            1.8e+003     1000       
       Sediment  0.266           8.1e+003     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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