Etizolam C17H15ClN4S structure – Flashcards
Flashcard maker : Cara Robinson
| Molecular Formula | C17H15ClN4S |
| Average mass | 342.846 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 545.3±60.0 °C at 760 mmHg |
| Flash Point | 283.6±32.9 °C |
| Molar Refractivity | 95.9±0.5 cm3 |
| Polarizability | 38.0±0.5 10-24cm3 |
| Surface Tension | 53.9±7.0 dyne/cm |
| Molar Volume | 239.2±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 545.3±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 82.4±3.0 kJ/mol |
| Flash Point: | 283.6±32.9 °C |
| Index of Refraction: | 1.734 |
| Molar Refractivity: | 95.9±0.5 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.63 |
| ACD/LogD (pH 5.5): | 2.87 |
| ACD/BCF (pH 5.5): | 89.88 |
| ACD/KOC (pH 5.5): | 870.59 |
| ACD/LogD (pH 7.4): | 2.87 |
| ACD/BCF (pH 7.4): | 90.05 |
| ACD/KOC (pH 7.4): | 872.21 |
| Polar Surface Area: | 71 Å2 |
| Polarizability: | 38.0±0.5 10-24cm3 |
| Surface Tension: | 53.9±7.0 dyne/cm |
| Molar Volume: | 239.2±7.0 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.74 (Adapted Stein & Brown method) Melting Pt (deg C): 198.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-009 (Modified Grain method) Subcooled liquid VP: 1.5E-007 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): 0.146 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.767E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -9.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5112 Biowin2 (Non-Linear Model) : 0.0617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0852 (months ) Biowin4 (Primary Survey Model) : 3.0507 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3301 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6238 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): 2E-005 Pa (1.5E-007 mm Hg) Log Koa (Koawin est ): 13.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.15 Octanol/air (Koa) model: 11.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.844 Mackay model : 0.923 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1879 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.116 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.725E+006 Log Koc: 6.571 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 = 2.511 (BCF = 324) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 7.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.393E+008 hours (5.806E+006 days) Half-Life from Model Lake : 1.52E+009 hours (6.334E+007 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.000315 6.23 1000 Water 8.27 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.96e+003 hr
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