Racecadotril C21H23NO4S structure – Flashcards
Flashcard maker : Richard Lattimore
Contents
| 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 data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
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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