ChemSpider 2D Image | Boc-D-FMK | C11H18FNO5

Boc-D-FMK

  • Molecular FormulaC11H18FNO5
  • Average mass263.263 Da
  • Monoisotopic mass263.116913 Da
  • ChemSpider ID20162125

More details:

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

5-Fluoro-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-oxopentanoate de méthyle [French] [ACD/IUPAC Name]
634911-80-1 [RN]
Boc-D-FMK
METHYL 3-[(TERT-BUTOXYCARBONYL)AMINO]-5-FLUORO-4-OXOPENTANOATE
METHYL 3-{[(TERT-BUTOXY)CARBONYL]AMINO}-5-FLUORO-4-OXOPENTANOATE
Methyl 5-fluoro-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxopentanoate [ACD/IUPAC Name]
Methyl-5-fluor-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-5-fluoro-4-oxo-, methyl ester [ACD/Index Name]
187389-53-3 [RN]
3-?[[(1,?1-?dimethylethoxy)?carbonyl]?amino]?-?5-?fluoro-?4-?oxo-Pentanoic acid?, methyl ester
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Apoptosis MedChem Express HY-13229
      Apoptosis; MedChem Express HY-13229
      BOC-D-FMK is a pan-caspase inhibitor. MedChem Express
      BOC-D-FMK is a pan-caspase inhibitor.; IC50 value:; Target: Capase inhibitor; in vitro: BOC-d-fmk prevented TUNEL staining. MedChem Express HY-13229
      BOC-D-FMK is a pan-caspase inhibitor.;IC50 value:;Target: Capase inhibitor;In vitro: BOC-d-fmk prevented TUNEL staining. Fenretinide increased apoptosis by TUNEL but not ssDNA damage detected with F7-26. Enhanced ssDNA in neuroblastoma cells treated with radiation+H2O2 was associated with increased ROS [2]. 14-3-3 protein level was reduced in genistein-treated cells and that BocD-fmk but not zVAD-fmk prevented the reduction of 14-3-3 protein level and the release of Bad from 14-3-3 [3].;In vivo: Healthy 12-week-old male C57BL/6J mice were treated with UHMWPE particles and received a daily peritoneal injection of BOK-D-FMK, respectively only buffer at a dose of 3 mg/kg of body weight for 12 days until sacrifice [1]. MedChem Express HY-13229
      Caspase MedChem Express HY-13229

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.7±26.5 °C
Index of Refraction: 1.440
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.51
ACD/KOC (pH 5.5): 133.06
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.50
ACD/KOC (pH 7.4): 132.81
Polar Surface Area: 82 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 228.9±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00474  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3326
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.937E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -9.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6988
   Biowin2 (Non-Linear Model)     :   0.8987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1503
 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):  0.632 Pa (0.00474 mm Hg)
  Log Koa (Koawin est  ): 10.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-006 
       Octanol/air (Koa) model:  0.00284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  0.185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0369 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.75
      Log Koc:  1.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.785E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.308  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.523E+007  hours   (2.301E+006 days)
    Half-Life from Model Lake : 6.025E+008  hours   (2.511E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000225        14.2         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


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