Binimetinib C17H15BrF2N4O3 structure – Flashcards
Flashcard maker : Sarah Adrian
| Molecular Formula | C17H15BrF2N4O3 |
| Average mass | 441.227 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 96.6±0.5 cm3 |
| Polarizability | 38.3±0.5 10-24cm3 |
| Surface Tension | 51.2±7.0 dyne/cm |
| Molar Volume | 264.1±7.0 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: | 1.7±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.652 |
| Molar Refractivity: | 96.6±0.5 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.42 |
| ACD/LogD (pH 5.5): | 3.50 |
| ACD/BCF (pH 5.5): | 271.07 |
| ACD/KOC (pH 5.5): | 1918.20 |
| ACD/LogD (pH 7.4): | 3.51 |
| ACD/BCF (pH 7.4): | 271.74 |
| ACD/KOC (pH 7.4): | 1922.94 |
| Polar Surface Area: | 88 Å2 |
| Polarizability: | 38.3±0.5 10-24cm3 |
| Surface Tension: | 51.2±7.0 dyne/cm |
| Molar Volume: | 264.1±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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.61 (Adapted Stein & Brown method) Melting Pt (deg C): 270.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-017 (Modified Grain method) Subcooled liquid VP: 2.63E-014 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): 1.276 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1483.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.407E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -18.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2679 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2992 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1056 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2552 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1863 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): 3.51E-012 Pa (2.63E-014 mm Hg) Log Koa (Koawin est ): 22.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E+005 Octanol/air (Koa) model: 2.59E+009 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 = 185.1991 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1073 Log Koc: 3.031 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 = 1.465 (BCF = 29.2) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.06E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.16E+017 hours (4.834E+015 days) Half-Life from Model Lake : 1.266E+018 hours (5.274E+016 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 1.18e-006 1.39 1000 Water 4.49 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.763 3.89e+004 0 Persistence Time: 7.79e+003 hr
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