Sivelestat C20H22N2O7S structure

C20H22N2O7S structure
Molecular Formula C20H22N2O7S
Average mass 434.463 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 108.2±0.4 cm3
Polarizability 42.9±0.5 10-24cm3
Surface Tension 59.2±3.0 dyne/cm
Molar Volume 317.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Elastase MedChem Express HY-17443
      Metabolism/Protease MedChem Express HY-17443
      Metabolism/Protease; MedChem Express HY-17443
      Sivelestat(ONO5046; LY544349; EI546) is a competitive inhibitor of human neutrophil elastase(IC50 = 44 nM; Ki=200 nM); also inhibited leukocyte elastase obtained from rabbit, rat, hamster and mouse. MedChem Express
      Sivelestat(ONO5046; LY544349; EI546) is a competitive inhibitor of human neutrophil elastase(IC50 = 44 nM; Ki=200 nM); also inhibited leukocyte elastase obtained from rabbit, rat, hamster and mouse.; IC50 value: 44 nM [1]; Target: neutrophil elastase; ONO-5046 did not inhibit trypsin, thrombin, plasmin, plasma kallikrein, pancreas kallikrein, chymotrypsin and cathepsin G even at 100 microM. MedChem Express HY-17443
      Sivelestat(ONO5046; LY544349; EI546) is a competitive inhibitor of human neutrophil elastase(IC50 = 44 nM; Ki=200 nM); also inhibited leukocyte elastase obtained from rabbit, rat, hamster and mouse.;IC50 value: 44 nM [1];Target: neutrophil elastaseONO-5046 did not inhibit trypsin, thrombin, plasmin, plasma kallikrein, pancreas kallikrein, chymotrypsin and cathepsin G even at 100 microM. In in vivo studies, ONO-5046 suppressed lung hemorrhage in hamster (ID50 = 82 micrograms/kg) by intratracheal administration and increase of skin capillary permeability in guinea pig (ID50 = 9.6 mg/kg) by intravenous administration, both of which were induced by human neutrophil elastase [1]. Sivelestat sodium hydrate is an anti-neutrophil elastase inhibitor and may be one of the treatment options for acute respiratory failure due to pneumocystis pneumonia in AIDS patients [2]. MedChem Express HY-17443

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.79
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 317.2±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) = 2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 649.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 282.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.42E-015 (Modified Grain method)
 Subcooled liquid VP: 3.8E-012 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): 32.72
 log Kow used: 2.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 136.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.78E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.470E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.06 (KowWin est)
 Log Kaw used: -16.445 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.505
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8138
 Biowin2 (Non-Linear Model) : 0.9262
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4775 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8874 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2551
 Biowin6 (MITI Non-Linear Model): 0.0241
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6836
 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): 5.07E-010 Pa (3.8E-012 mm Hg)
 Log Koa (Koawin est ): 18.505
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.92E+003 
 Octanol/air (Koa) model: 7.85E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 48.7104 E-12 cm3/molecule-sec
 Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.635 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.48
 Log Koc: 1.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.100E-001 L/mol-sec
 Kb Half-Life at pH 8: 19.565 days 
 Kb Half-Life at pH 7: 195.651 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 2.06 (estimated)

 Volatilization from Water:
 Henry LC: 8.78E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.39E+015 hours (5.791E+013 days)
 Half-Life from Model Lake : 1.516E+016 hours (6.318E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 2.30 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.21 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 3.92e-006 5.27 1000 
 Water 22 900 1000 
 Soil 77.9 1.8e+003 1000 
 Sediment 0.0912 8.1e+003 0 
 Persistence Time: 1.45e+003 hr




 

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