ChemSpider 2D Image | (4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(1-naphthylmethyl)-L-proline | C21H25NO4

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

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID2042731
  • 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-(1-naphthylmethyl)-L-prolin [German] [ACD/IUPAC Name]
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(1-naphthylmethyl)-L-proline [ACD/IUPAC Name]
(4R)-1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-(1-naphtylméthyl)-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-(1-naphthalenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4R)- [ACD/Index Name]
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
[959582-82-2] [RN]
959582-82-2 [RN]
boc-(r)-??-(1-naphthalenylmethyl)-l-proline
Boc-(R)-γ-(1-naphthalenylmethyl)-L-proline
Boc-Pro{4-(1-NaphMe)}-OH
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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: 528.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 273.6±28.2 °C
    Index of Refraction: 1.601
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 25.68
    ACD/KOC (pH 5.5): 127.24
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.47
    Polar Surface Area: 67 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 291.6±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) =  5.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  484.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.18E-010  (Modified Grain method)
        Subcooled liquid VP: 6.66E-008 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):  0.6551
           log Kow used: 5.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.2485 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.38E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.840E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.08  (KowWin est)
      Log Kaw used:  -10.658  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.738
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6013
       Biowin2 (Non-Linear Model)     :   0.1777
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4446  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6922  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0726
       Biowin6 (MITI Non-Linear Model):   0.0082
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5010
     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):  8.88E-006 Pa (6.66E-008 mm Hg)
      Log Koa (Koawin est  ): 15.738
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.338 
           Octanol/air (Koa) model:  1.34E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.924 
           Mackay model           :  0.964 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  75.8629 E-12 cm3/molecule-sec
          Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.692 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.284E+004
          Log Koc:  4.109 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.964E-020  L/mol-sec
      Kb Half-Life at pH 8: 1.118E+018  years  
      Kb Half-Life at pH 7: 1.118E+019  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.750 (BCF = 5.623)
           log Kow used: 5.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.052E+009  hours   (8.549E+007 days)
        Half-Life from Model Lake : 2.238E+010  hours   (9.326E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              80.08  percent
        Total biodegradation:        0.69  percent
        Total sludge adsorption:    79.39  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       6.06e-005       3.38         1000       
       Water     7.74            900          1000       
       Soil      71.2            1.8e+003     1000       
       Sediment  21              8.1e+003     0          
         Persistence Time: 2.31e+003 hr
    
    
    
    
                        

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