ChemSpider 2D Image | N-[(Benzyloxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine | C22H25NO6

N-[(Benzyloxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID5370936

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Phenylalanine, 4-[(1,1-dimethylethoxy)carbonyl]-N-[(phenylmethoxy)carbonyl]- [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanin [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanine [French] [ACD/IUPAC Name]
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-(tert-butoxycarbonyl)phenyl)propanoic acid
(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-[4-(TERT-BUTOXYCARBONYL)PHENYL]PROPANOIC ACID
(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-{4-[(TERT-BUTOXY)CARBONYL]PHENYL}PROPANOIC ACID
(2S)-3-(4-[(TERT-BUTYL)OXYCARBONYL]PHENYL)-2-[(PHENYLMETHOXY)CARBONYLAMINO]PROPANOIC ACID
(2S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-(tert-butoxycarbonyl)phenyl)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: 586.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 308.3±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 106.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 5.28
    ACD/KOC (pH 5.5): 27.59
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.07
    Polar Surface Area: 102 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 327.2±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-010  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  1.832
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -13.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8826
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0140
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3139
 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):  4.56E-006 Pa (3.42E-008 mm Hg)
  Log Koa (Koawin est  ): 17.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  6.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0380 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4625
      Log Koc:  3.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.447E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.407  years  
  Kb Half-Life at pH 7:      34.067  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.965E+011  hours   (2.902E+010 days)
    Half-Life from Model Lake : 7.598E+012  hours   (3.166E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       4.16e-007       8.01         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.36            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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