Racecadotril C21H23NO4S structure

C21H23NO4S structure
Molecular Formula C21H23NO4S
Average mass 385.477 Da
Density 1.2±0.1 g/cm3
Boiling Point 574.5±50.0 °C at 760 mmHg
Flash Point 301.2±30.1 °C
Molar Refractivity 106.1±0.3 cm3
Polarizability 42.1±0.5 10-24cm3
Surface Tension 49.1±3.0 dyne/cm
Molar Volume 319.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-26429]
    • Safety:

      20/21/22 Novochemy
      [NC-26429]
      20/21/36/37/39 Novochemy
      [NC-26429]
      22-50/53 LKT Labs
      [R0109]
      GHS07; GHS09 Novochemy
      [NC-26429]
      H302 H400 LKT Labs
      [R0109]
      H332; H403 Novochemy
      [NC-26429]
      None LKT Labs
      [R0109]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-26429]
      Warning Novochemy
      [NC-26429]
      Xn Novochemy
      [NC-26429]
      Xn, N LKT Labs
      [R0109]
    • Target Organs:

      Endopeptidase inhibitor TargetMol T1176
    • Bio Activity:

      Endopeptidase TargetMol T1176
      Enzyme TargetMol T1176
      Others MedChem Express HY-17399
      Racecadotril (acetorphan), a potent enkephalinase inhibitor (IC50= 4.5 uM), protects endogenous enkephalins from degradation. MedChem Express http://www.medchemexpress.com/Loxapine.html, HY-17399
      Racecadotril (acetorphan), a potent enkephalinase inhibitor (IC50= 4.5 uM), protects endogenous enkephalins from degradation. ;IC50 value: 4.5 uM;Target: EnkephalinaseRacecadotril is a peripherally acting enkephalinase inhibitor with an IC50 of 4.5 uM. Unlike other medications used to treat diarrhea, which reduce intestinal motility, Racecadotril has an antisecretory effect-it reduces the secretion of water and electrolytes into the intestine. A small randomized controlled trial found Racecadotril to significantly reduce the duration and volume of watery diarrhea in children when given as an adjunct to oral rehydration therapy. MedChem Express HY-17399

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.65
ACD/KOC (pH 5.5): 1447.00
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.65
ACD/KOC (pH 7.4): 1447.00
Polar Surface Area: 98 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 319.4±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) = 3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 546.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 234.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1E-011 (Modified Grain method)
 Subcooled liquid VP: 1.8E-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): 9.175
 log Kow used: 3.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.14E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.528E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.06 (KowWin est)
 Log Kaw used: -12.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.392
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2592
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4025 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6672 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0551
 Biowin6 (MITI Non-Linear Model): 0.0282
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4004
 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): 2.4E-007 Pa (1.8E-009 mm Hg)
 Log Koa (Koawin est ): 15.392
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 12.5 
 Octanol/air (Koa) model: 605 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.7522 E-12 cm3/molecule-sec
 Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.229 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.299E+004
 Log Koc: 4.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.013E-001 L/mol-sec
 Kb Half-Life at pH 8: 11.439 days 
 Kb Half-Life at pH 7: 114.388 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.656 (BCF = 45.29)
 log Kow used: 3.06 (estimated)

 Volatilization from Water:
 Henry LC: 1.14E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.008E+011 hours (4.201E+009 days)
 Half-Life from Model Lake : 1.1E+012 hours (4.583E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 6.23 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.11 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 6.67e-005 6.46 1000 
 Water 12.6 900 1000 
 Soil 87 1.8e+003 1000 
 Sediment 0.329 8.1e+003 0 
 Persistence Time: 1.79e+003 hr




 

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