ChemSpider 2D Image | N-(tert-Butoxycarbonyl)-L-phenylalanyl-L-alanine | C17H24N2O5

N-(tert-Butoxycarbonyl)-L-phenylalanyl-L-alanine

  • Molecular FormulaC17H24N2O5
  • Average mass336.383 Da
  • Monoisotopic mass336.168518 Da
  • ChemSpider ID149898

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl- [ACD/Index Name]
l-Alanine, N-[N-[(1,1-dimethylethoxy)carbonyl]-l-phenylalanyl]-
N-(tert-Butoxycarbonyl)-L-phenylalanyl-L-alanine
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-L-alanin [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-L-alanine [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanyl-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-[(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-PHENYLPROPANAMIDO]PROPANOIC ACID
(2S)-2-[(2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-PHENYLPROPANAMIDO]PROPANOIC ACID
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
(2S)-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]propanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 587.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 309.3±30.1 °C
    Index of Refraction: 1.530
    Molar Refractivity: 87.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.55
    ACD/LogD (pH 7.4): -1.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 284.5±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  144.9
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.629E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -11.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9486
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0710
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9100
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2647 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  478.4
      Log Koc:  2.680 

 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: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.37E+010  hours   (9.877E+008 days)
    Half-Life from Model Lake : 2.586E+011  hours   (1.077E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.46e-005       6.89         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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