ChemSpider 2D Image | N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-leucyl-L-phenylalaninamide | C20H31N3O4

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-leucyl-L-phenylalaninamide

  • Molecular FormulaC20H31N3O4
  • Average mass377.478 Da
  • Monoisotopic mass377.231445 Da
  • ChemSpider ID5710930
  • defined stereocentres - 2 of 2 defined stereocentres


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

L-Phenylalaninamide, N-[(1,1-dimethylethoxy)carbonyl]-L-leucyl- [ACD/Index Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-leucyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-leucyl-L-phenylalaninamide [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-leucyl-L-phénylalaninamide [French] [ACD/IUPAC Name]
33900-15-1 [RN]
33900-15-1x000B
AC1OKG3K
Boc-Leu-Phe-NH2
N-[(1,1-Dimethylethoxy)carbonyl]-L-leucyl-L-phenylalaninamide
tert-Butyl ((S)-1-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04851919 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 615.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.1±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.79
ACD/KOC (pH 5.5): 756.34
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.77
ACD/KOC (pH 7.4): 756.16
Polar Surface Area: 111 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 340.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-012  (Modified Grain method)
    Subcooled liquid VP: 7.9E-010 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):  34.93
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2719.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.204E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -13.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0665
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9449  (months      )
   Biowin4 (Primary Survey Model) :   3.6905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2486
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8841
 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):  1.05E-007 Pa (7.9E-010 mm Hg)
  Log Koa (Koawin est  ): 15.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.5 
       Octanol/air (Koa) model:  766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1506 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.296E+004
      Log Koc:  4.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.177 (BCF = 15.02)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.266E+011  hours   (2.194E+010 days)
    Half-Life from Model Lake : 5.745E+012  hours   (2.394E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.3e-005        5.44         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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