ChemSpider 2D Image | 1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl)-4-piperidinecarboxylic acid | C20H28N2O5

1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID5254228
  • defined stereocentres - 1 of 1 defined stereocentres


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

1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxo-3-phenylpropyl]- [ACD/Index Name]
Acide 1-(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-((S)-2-tert-Butoxycarbonylamino-3-phenyl-propionyl)-piperidine-4-carboxylic acid
1-[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]piperidine-4-carboxylic acid
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
1-[(2s)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carboxylic acid
1-[N-(tert-butoxycarbonyl)-L-phenylalanyl]piperidine-4-carboxylic acid
1164466-05-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000551714 [DBID]
SMR000145639 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 603.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 318.8±31.5 °C
    Index of Refraction: 1.548
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 8.75
    ACD/KOC (pH 5.5): 82.25
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.30
    Polar Surface Area: 96 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 313.5±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) =  2.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  508.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
        Subcooled liquid VP: 1.63E-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):  22.55
           log Kow used: 2.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1271.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.87E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.251E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.67  (KowWin est)
      Log Kaw used:  -12.801  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.471
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9295
       Biowin2 (Non-Linear Model)     :   0.9346
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3660  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8722  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0486
       Biowin6 (MITI Non-Linear Model):   0.0140
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1052
     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):  2.17E-006 Pa (1.63E-008 mm Hg)
      Log Koa (Koawin est  ): 15.471
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.38 
           Octanol/air (Koa) model:  726 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.98 
           Mackay model           :  0.991 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  55.0796 E-12 cm3/molecule-sec
          Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.330 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2464
          Log Koc:  3.392 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
      Kb Half-Life at pH 8:    4456.481  years  
      Kb Half-Life at pH 7: 4.456E+004  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.935E+011  hours   (1.223E+010 days)
        Half-Life from Model Lake : 3.202E+012  hours   (1.334E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.68  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.58  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       2.42e-006       4.66         1000       
       Water     14.6            900          1000       
       Soil      85.2            1.8e+003     1000       
       Sediment  0.165           8.1e+003     0          
         Persistence Time: 1.7e+003 hr
    
    
    
    
                        

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