ChemSpider 2D Image | N-Boc-(2S,3S)-3-amino-2-hydroxy-3-phenyl-propionic acid | C14H19NO5

N-Boc-(2S,3S)-3-amino-2-hydroxy-3-phenyl-propionic acid

  • Molecular FormulaC14H19NO5
  • Average mass281.304 Da
  • Monoisotopic mass281.126312 Da
  • ChemSpider ID2043012

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropansäure [German] [ACD/IUPAC Name]
59937-41-6 [RN]
Acide (2S,3S)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (αS,βS)- [ACD/Index Name]
N-Boc-(2S,3S)-3-amino-2-hydroxy-3-phenyl-propionic acid
(2S,3S)-3-((tert-Butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoic acid
(2S,3S)-3-[(t-Butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoic acid
(2S,3S)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoic acid
(2S.3S)-3-[(t-Butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoic acid
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 470.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 238.3±28.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): -0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 226.9±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-009  (Modified Grain method)
    Subcooled liquid VP: 8.13E-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):  2169
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2563e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.802E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -11.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8687
   Biowin2 (Non-Linear Model)     :   0.8653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8653  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0020  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.1398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1909
 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):  1.08E-005 Pa (8.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6481 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.53
      Log Koc:  1.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.881E+010  hours   (1.617E+009 days)
    Half-Life from Model Lake : 4.234E+011  hours   (1.764E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       7.11e-006       7.86         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 649 hr

    Click to predict properties on the Chemicalize site


    Advertisement