Dacomitinib anhydrous C24H25ClFN5O2 structure – Flashcards
Flashcard maker : Chad Lipe
Contents
| Molecular Formula | C24H25ClFN5O2 |
| Average mass | 469.939 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 665.7±55.0 °C at 760 mmHg |
| Flash Point | 356.4±31.5 °C |
| Molar Refractivity | 129.5±0.3 cm3 |
| Polarizability | 51.3±0.5 10-24cm3 |
| Surface Tension | 62.2±3.0 dyne/cm |
| Molar Volume | 349.5±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 665.7±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 97.9±3.0 kJ/mol |
| Flash Point: | 356.4±31.5 °C |
| Index of Refraction: | 1.663 |
| Molar Refractivity: | 129.5±0.3 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.12 |
| ACD/LogD (pH 5.5): | 1.45 |
| ACD/BCF (pH 5.5): | 1.60 |
| ACD/KOC (pH 5.5): | 7.86 |
| ACD/LogD (pH 7.4): | 3.38 |
| ACD/BCF (pH 7.4): | 137.05 |
| ACD/KOC (pH 7.4): | 674.77 |
| Polar Surface Area: | 79 Å2 |
| Polarizability: | 51.3±0.5 10-24cm3 |
| Surface Tension: | 62.2±3.0 dyne/cm |
| Molar Volume: | 349.5±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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.12 (Adapted Stein & Brown method) Melting Pt (deg C): 278.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-014 (Modified Grain method) Subcooled liquid VP: 6.53E-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): 0.2734 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.375E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -19.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5655 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0450 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9040 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3729 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6820 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): 8.71E-010 Pa (6.53E-012 mm Hg) Log Koa (Koawin est ): 23.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.45E+003 Octanol/air (Koa) model: 7.4E+010 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 = 355.6615 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 358.3214 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.653 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.492 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 3.779E+005 Log Koc: 5.577 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 = 2.555 (BCF = 358.8) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.38E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.197E+017 hours (3.832E+016 days) Half-Life from Model Lake : 1.003E+019 hours (4.181E+017 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 6.1e-010 0.711 1000 Water 3.83 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.31e+003 hr
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