ChemSpider 2D Image | 2-Methyl-2-propanyl N-[(benzyloxy)carbonyl]-L-phenylalaninate | C21H25NO4

2-Methyl-2-propanyl N-[(benzyloxy)carbonyl]-L-phenylalaninate

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID9243388
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Methyl-2-propanyl N-[(benzyloxy)carbonyl]-L-phenylalaninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-[(benzyloxy)carbonyl]-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-L-phénylalaninate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(S)-tert-Butyl 2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoate
(S)-tert-Butyl2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoate
(S)-TERT-BUTYL-2-(((BENZYLOXY)CARBONYL)AMINO)-3-PHENYLPROPANOATE
[7670-20-4]
16881-34-8 [RN]
7670-20-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 500.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.3±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2158.96
ACD/KOC (pH 5.5): 8477.12
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2158.38
ACD/KOC (pH 7.4): 8474.83
Polar Surface Area: 65 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 314.7±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.2116
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -8.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9590
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0561
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3779
 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):  0.000512 Pa (3.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00586 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0719 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.281E+004
      Log Koc:  4.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.738E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.264  years  
  Kb Half-Life at pH 7:      12.640  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.298 (BCF = 1984)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+007  hours   (5.501E+005 days)
    Half-Life from Model Lake :  1.44E+008  hours   (6.002E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.000583        10.7         1000       
   Water     7.16            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 2.4e+003 hr




                    

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