ChemSpider 2D Image | Boc-Phe(2-Me)-OH | C15H21NO4

Boc-Phe(2-Me)-OH

  • Molecular FormulaC15H21NO4
  • Average mass279.332 Da
  • Monoisotopic mass279.147064 Da
  • ChemSpider ID2042198

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-(2-Methylphenyl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid
(S)-2-((tert-Butoxycarbonyl)amino)-3-(o-tolyl)propanoic acid
114873-05-1 [RN]
2-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine
2-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}phenylalanin [German] [ACD/IUPAC Name]
2-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}phenylalanine [ACD/IUPAC Name]
2-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}phénylalanine [French] [ACD/IUPAC Name]
Boc-2-methyl-L-phenylalanine
Boc-Phe(2-Me)-OH
L-phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14998_FLUKA [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: 442.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 221.4±27.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 9.32
    ACD/LogD (pH 7.4): -0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 244.9±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-005 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):  67.98
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.477E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -9.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.5314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5912
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  2.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6306 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405.7
      Log Koc:  2.608 

 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: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.741E+008  hours   (1.142E+007 days)
    Half-Life from Model Lake :  2.99E+009  hours   (1.246E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       2.87e-005       10.4         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.476           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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