Rebamipide C19H15ClN2O4 structure – Flashcards
Flashcard maker : Carol Rushing
Contents
| Molecular Formula | C19H15ClN2O4 |
| Average mass | 370.786 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 695.0±55.0 °C at 760 mmHg |
| Flash Point | 374.1±31.5 °C |
| Molar Refractivity | 95.1±0.3 cm3 |
| Polarizability | 37.7±0.5 10-24cm3 |
| Surface Tension | 58.3±3.0 dyne/cm |
| Molar Volume | 265.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 695.0±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 106.9±3.0 kJ/mol |
| Flash Point: | 374.1±31.5 °C |
| Index of Refraction: | 1.634 |
| Molar Refractivity: | 95.1±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.90 |
| ACD/LogD (pH 5.5): | 0.16 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 3.04 |
| ACD/LogD (pH 7.4): | -1.26 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 96 Å2 |
| Polarizability: | 37.7±0.5 10-24cm3 |
| Surface Tension: | 58.3±3.0 dyne/cm |
| Molar Volume: | 265.8±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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.76 (Adapted Stein & Brown method) Melting Pt (deg C): 278.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.3E-015 (Modified Grain method) Subcooled liquid VP: 5.91E-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): 30.48 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 175.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -15.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8816 Biowin2 (Non-Linear Model) : 0.8524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4293 (weeks-months) Biowin4 (Primary Survey Model) : 3.9439 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1203 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4920 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): 7.88E-010 Pa (5.91E-012 mm Hg) Log Koa (Koawin est ): 17.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E+003 Octanol/air (Koa) model: 1.35E+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 = 86.2769 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.488 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 373.2 Log Koc: 2.572 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 = 0.500 (BCF = 3.162) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 1.58E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.135E+013 hours (2.973E+012 days) Half-Life from Model Lake : 7.784E+014 hours (3.243E+013 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 3.86e-005 1.2 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.67e+003 hr
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