ChemSpider 2D Image | methyl (tert-butoxycarbonyl)-D-phenylalaninate | C15H21NO4

methyl (tert-butoxycarbonyl)-D-phenylalaninate

  • Molecular FormulaC15H21NO4
  • Average mass279.332 Da
  • Monoisotopic mass279.147064 Da
  • ChemSpider ID553215
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

77119-84-7 [RN]
methyl (tert-butoxycarbonyl)-D-phenylalaninate
Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}phenylalaninate [ACD/IUPAC Name]
Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}phenylalaninat [German] [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}phénylalaninate de méthyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester [ACD/Index Name]
(R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate
[77119-84-7] [RN]
Boc-D-phenylalanine methyl ester
Boc-D-Phenylalaninemethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 403.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.0±26.8 °C
    Index of Refraction: 1.505
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 174.28
    ACD/KOC (pH 5.5): 1399.25
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 174.25
    ACD/KOC (pH 7.4): 1399.02
    Polar Surface Area: 65 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 254.0±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) =  3.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  328.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  18.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000418  (Modified Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  17.11
           log Kow used: 3.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  150.89 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.979E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.48  (KowWin est)
      Log Kaw used:  -7.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.856
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8671
       Biowin2 (Non-Linear Model)     :   0.9917
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4104  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6502  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1853
       Biowin6 (MITI Non-Linear Model):   0.1394
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1912
     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):  0.0557 Pa (0.000418 mm Hg)
      Log Koa (Koawin est  ): 10.856
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.38E-005 
           Octanol/air (Koa) model:  0.0176 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00194 
           Mackay model           :  0.00429 
           Octanol/air (Koa) model:  0.585 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  14.9612 E-12 cm3/molecule-sec
          Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.579 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1313
          Log Koc:  3.118 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.629E-002  L/mol-sec
      Kb Half-Life at pH 8:     173.315  days   
      Kb Half-Life at pH 7:       4.745  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.983 (BCF = 96.07)
           log Kow used: 3.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   9.5E+005  hours   (3.959E+004 days)
        Half-Life from Model Lake : 1.036E+007  hours   (4.318E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.58  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.40  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       0.00755         17.2         1000       
       Water     11.7            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.81            8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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