ChemSpider 2D Image | Calpain Inhibitor VI | C17H25FN2O4S

Calpain Inhibitor VI

  • Molecular FormulaC17H25FN2O4S
  • Average mass372.455 Da
  • Monoisotopic mass372.151917 Da
  • ChemSpider ID8061490

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

190274-53-4 [RN]
Butanamide, 2-[[(4-fluorophenyl)sulfonyl]amino]-N-[(1S)-1-formyl-3-methylbutyl]-3-methyl-, (2S)- [ACD/Index Name]
Calpain Inhibitor VI
N2-[(4-Fluorophenyl)sulfonyl]-N-[(2S)-4-methyl-1-oxo-2-pentanyl]-L-valinamide [ACD/IUPAC Name]
N2-[(4-Fluorophényl)sulfonyl]-N-[(2S)-4-méthyl-1-oxo-2-pentanyl]-L-valinamide [French] [ACD/IUPAC Name]
N2-[(4-Fluorphenyl)sulfonyl]-N-[(2S)-4-methyl-1-oxo-2-pentanyl]-L-valinamid [German] [ACD/IUPAC Name]
(2S)-2-(4-fluorobenzenesulfonamido)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
(S)-2-(4-Fluoro-benzenesulfonylamino)-N-((S)-1-formyl-3-methyl-butyl)-3-methyl-butyramide
(S)-2-(4-fluorophenylsulfonamido)-3-methyl-N-((S)-4-methyl-1-oxopentan-2-yl)butanamide
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.512
    Molar Refractivity: 94.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.16
    ACD/KOC (pH 5.5): 589.93
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.49
    ACD/KOC (pH 7.4): 559.72
    Polar Surface Area: 101 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 314.1±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  175.3
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3454.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -10.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2550
   Biowin2 (Non-Linear Model)     :   0.0502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9373  (months      )
   Biowin4 (Primary Survey Model) :   3.7259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0407
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9466
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 12.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  0.279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8651 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4091
      Log Koc:  3.612 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.573 (BCF = 3.741)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+009  hours   (4.899E+007 days)
    Half-Life from Model Lake : 1.283E+010  hours   (5.345E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000822        3.9          1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement