ChemSpider 2D Image | Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-L-phenylalaninate | C20H30N2O5

Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-L-phenylalaninate

  • Molecular FormulaC20H30N2O5
  • Average mass378.463 Da
  • Monoisotopic mass378.215485 Da
  • ChemSpider ID10346709

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-L-valyl-, methyl ester [ACD/Index Name]
Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-L-phenylalaninat [German] [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-valyl-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
(S)-methyl 2-((S)-2-((tert-butoxycarbonyl)amino)-3-methylbutanamido)-3-phenylpropanoate
20902-47-0 [RN]
METHYL (2S)-2-[(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-METHYLBUTANAMIDO]-3-PHENYLPROPANOATE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 538.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.7±28.7 °C
    Index of Refraction: 1.506
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.44
    ACD/KOC (pH 5.5): 1839.70
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.37
    ACD/KOC (pH 7.4): 1839.20
    Polar Surface Area: 94 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 343.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-007 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):  6.552
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.744E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -8.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0301
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1371  (months      )
   Biowin4 (Primary Survey Model) :   3.7126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0835
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2499
 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):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (Koawin est  ): 12.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2691 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7804
      Log Koc:  3.892 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.329  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.827 (BCF = 67.11)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.467E+007  hours   (1.861E+006 days)
    Half-Life from Model Lake : 4.873E+008  hours   (2.03E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000987        6.54         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.481           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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