ChemSpider 2D Image | Boc-Glu-OPh | C16H21NO6

Boc-Glu-OPh

  • Molecular FormulaC16H21NO6
  • Average mass323.341 Da
  • Monoisotopic mass323.136902 Da
  • ChemSpider ID4956178

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-5-oxo-5-phenoxypentanoic acid [ACD/IUPAC Name]
(4S)-4-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-5-oxo-5-phenoxypentansäure [German] [ACD/IUPAC Name]
59587-94-9 [RN]
Acide (4S)-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5-oxo-5-phénoxypentanoïque [French] [ACD/IUPAC Name]
Boc-Glu-OPh
BOC-GLU-PHENYL ESTER
Boc-L-glutamic acid 1-phenyl ester
L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-phenyl ester [ACD/Index Name]
MFCD00057953
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7340685 [DBID]
15115_FLUKA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 522.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 269.6±28.7 °C
    Index of Refraction: 1.524
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 6.34
    ACD/KOC (pH 5.5): 61.53
    ACD/LogD (pH 7.4): -0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 266.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-007  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  126.7
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1611.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.798E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -11.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3897
   Biowin6 (MITI Non-Linear Model):   0.2705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2489
 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):  0.000564 Pa (4.23E-006 mm Hg)
  Log Koa (Koawin est  ): 14.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00532 
       Octanol/air (Koa) model:  54.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5554 E-12 cm3/molecule-sec
      Half-Life =     0.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.4
      Log Koc:  2.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.888E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.163  years  
  Kb Half-Life at pH 7:      11.633  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.25E+010  hours   (9.373E+008 days)
    Half-Life from Model Lake : 2.454E+011  hours   (1.023E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       1.03e-006       18.9         1000       
   Water     18              360          1000       
   Soil      81.8            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 760 hr

    Click to predict properties on the Chemicalize site


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