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

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

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID5379563
  • 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-naphthalenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2S)- [ACD/Index Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(2-naphthylmethyl)-D-prolin [German] [ACD/IUPAC Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(2-naphthylmethyl)-D-proline [ACD/IUPAC Name]
1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-2-(2-naphtylméthyl)-D-proline [French] [ACD/IUPAC Name]
(2S)-1-(TERT-BUTOXYCARBONYL)-2-(NAPHTHALEN-2-YLMETHYL)PYRROLIDINE-2-CARBOXYLIC ACID
(2S)-1-[(TERT-BUTOXY)CARBONYL]-2-[(NAPHTHALEN-2-YL)METHYL]PYRROLIDINE-2-CARBOXYLIC ACID
(S)-1-(tert-Butoxycarbonyl)-2-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylic acid
[1217648-30-0] [RN]
1217648-30-0 [RN]
Boc-((S)-α-(2-naphthalenylmethyl)-proline
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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: 524.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 270.8±28.2 °C
    Index of Refraction: 1.605
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 48.64
    ACD/KOC (pH 5.5): 236.16
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.99
    Polar Surface Area: 67 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 290.1±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) =  5.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  481.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.94E-010  (Modified Grain method)
        Subcooled liquid VP: 7.81E-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):  0.6104
           log Kow used: 5.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7589 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]:  7.616E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.12  (KowWin est)
      Log Kaw used:  -10.658  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.778
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4174
       Biowin2 (Non-Linear Model)     :   0.0371
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2325  (months      )
       Biowin4 (Primary Survey Model) :   3.5387  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0101
       Biowin6 (MITI Non-Linear Model):   0.0198
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0342
     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):  1.04E-005 Pa (7.81E-008 mm Hg)
      Log Koa (Koawin est  ): 15.778
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.288 
           Octanol/air (Koa) model:  1.47E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.912 
           Mackay model           :  0.958 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  65.8664 E-12 cm3/molecule-sec
          Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.949 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.235E+004
          Log Koc:  4.092 
    
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.12 (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:              81.16  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    80.46  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       3.27e-005       3.9          1000       
       Water     5.67            1.44e+003    1000       
       Soil      71.9            2.88e+003    1000       
       Sediment  22.4            1.3e+004     0          
         Persistence Time: 3.66e+003 hr
    
    
    
    
                        

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