Perampanel C23H15N3O structure – Flashcards
Flashcard maker : Sonia Kelly
| Molecular Formula | C23H15N3O |
| Average mass | 349.385 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 619.1±55.0 °C at 760 mmHg |
| Flash Point | 328.2±31.5 °C |
| Molar Refractivity | 103.0±0.4 cm3 |
| Polarizability | 40.8±0.5 10-24cm3 |
| Surface Tension | 69.5±5.0 dyne/cm |
| Molar Volume | 264.8±5.0 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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 619.1±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 91.8±3.0 kJ/mol |
| Flash Point: | 328.2±31.5 °C |
| Index of Refraction: | 1.706 |
| Molar Refractivity: | 103.0±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.70 |
| ACD/LogD (pH 5.5): | 2.86 |
| ACD/BCF (pH 5.5): | 84.07 |
| ACD/KOC (pH 5.5): | 794.27 |
| ACD/LogD (pH 7.4): | 2.92 |
| ACD/BCF (pH 7.4): | 98.07 |
| ACD/KOC (pH 7.4): | 926.61 |
| Polar Surface Area: | 57 Å2 |
| Polarizability: | 40.8±0.5 10-24cm3 |
| Surface Tension: | 69.5±5.0 dyne/cm |
| Molar Volume: | 264.8±5.0 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.17 (Adapted Stein & Brown method) Melting Pt (deg C): 234.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 5.658 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.424 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.288E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -13.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0719 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0983 (months ) Biowin4 (Primary Survey Model) : 3.4700 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0433 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2602 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): 2.44E-007 Pa (1.83E-009 mm Hg) Log Koa (Koawin est ): 16.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.3 Octanol/air (Koa) model: 7.21E+003 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 = 67.6881 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.896 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min 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 : 1.767E+005 Log Koc: 5.247 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 = 1.805 (BCF = 63.8) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.394E+011 hours (3.081E+010 days) Half-Life from Model Lake : 8.067E+012 hours (3.361E+011 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 5.5e-006 0.222 1000 Water 9.78 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.449 1.3e+004 0 Persistence Time: 2.77e+003 hr
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