ChemSpider 2D Image | BOC-PHE-OBZL | C21H25NO4

BOC-PHE-OBZL

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID113768
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

66617-58-1 [RN]
Benzyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate [ACD/IUPAC Name]
Benzyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
BOC-PHE-OBZL
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-, phenylmethyl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-phénylalaninate de benzyle [French] [ACD/IUPAC Name]
(S)-Benzyl 2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate
2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
BENZYL (2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-PHENYLPROPANOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02560866 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 500.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.3±28.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2324.71
    ACD/KOC (pH 5.5): 8938.04
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2324.30
    ACD/KOC (pH 7.4): 8936.46
    Polar Surface Area: 65 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 314.7±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) =  5.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  413.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  114.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.04E-007  (Modified Grain method)
        Subcooled liquid VP: 3.84E-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):  0.2116
           log Kow used: 5.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.70515 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.36E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.114E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.19  (KowWin est)
      Log Kaw used:  -8.466  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.656
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9590
       Biowin2 (Non-Linear Model)     :   0.9959
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2643  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5453  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0561
       Biowin6 (MITI Non-Linear Model):   0.0276
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3779
     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):  0.000512 Pa (3.84E-006 mm Hg)
      Log Koa (Koawin est  ): 13.656
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00586 
           Octanol/air (Koa) model:  11.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.175 
           Mackay model           :  0.319 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.0831 E-12 cm3/molecule-sec
          Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.088 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.281E+004
          Log Koc:  4.723 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
      Kb Half-Life at pH 8:      54.798  days   
      Kb Half-Life at pH 7:       1.500  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.298 (BCF = 1984)
           log Kow used: 5.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.32E+007  hours   (5.501E+005 days)
        Half-Life from Model Lake :  1.44E+008  hours   (6.002E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              82.88  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    82.17  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       0.000583        12.2         1000       
       Water     7.16            900          1000       
       Soil      68.3            1.8e+003     1000       
       Sediment  24.6            8.1e+003     0          
         Persistence Time: 2.4e+003 hr
    
    
    
    
                        

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