ChemSpider 2D Image | Z-FA-FMK | C21H23FN2O4

Z-FA-FMK

  • Molecular FormulaC21H23FN2O4
  • Average mass386.417 Da
  • Monoisotopic mass386.164185 Da
  • ChemSpider ID4470685
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

105637-38-5 [RN]
Carbamic acid, N-[(1S)-2-[[(1S)-3-fluoro-1-methyl-2-oxopropyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-, phenylmethyl ester [ACD/Index Name]
MFCD00883668
Nα-[(Benzyloxy)carbonyl]-N-[(2S)-4-fluor-3-oxo-2-butanyl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxo-2-butanyl]-L-phenylalaninamide [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxo-2-butanyl]-L-phénylalaninamide [French] [ACD/IUPAC Name]
Z-FA-FMK
Z-Phe-Ala fluoromethyl ketone
BENZYL N-[(1S)-1-{[(2S)-4-FLUORO-3-OXOBUTAN-2-YL]CARBAMOYL}-2-PHENYLETHYL]CARBAMATE
Cathepsin B inhibitor
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1Q2Z3U96CG [DBID]
MDL-201053 [DBID]
UNII:1Q2Z3U96CG [DBID]
ZINC01547017 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.1±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.37
ACD/KOC (pH 5.5): 738.54
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.34
ACD/KOC (pH 7.4): 738.23
Polar Surface Area: 85 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 320.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-011  (Modified Grain method)
    Subcooled liquid VP: 5.03E-009 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):  39.35
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.523E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -10.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1709
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2999
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1560
 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):  6.71E-007 Pa (5.03E-009 mm Hg)
  Log Koa (Koawin est  ): 13.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47 
       Octanol/air (Koa) model:  4.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0001 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.912E+004
      Log Koc:  4.464 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.081 (BCF = 12.04)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.096E+009  hours   (1.707E+008 days)
    Half-Life from Model Lake : 4.468E+010  hours   (1.862E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.00046         5.58         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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