Lenvatinib C21H19ClN4O4 structure – Flashcards
Flashcard maker : Viola Marenco
| Molecular Formula | C21H19ClN4O4 |
| Average mass | 426.853 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 627.2±55.0 °C at 760 mmHg |
| Flash Point | 333.1±31.5 °C |
| Molar Refractivity | 112.0±0.4 cm3 |
| Polarizability | 44.4±0.5 10-24cm3 |
| Surface Tension | 75.2±5.0 dyne/cm |
| Molar Volume | 290.6±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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 627.2±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 92.8±3.0 kJ/mol |
| Flash Point: | 333.1±31.5 °C |
| Index of Refraction: | 1.697 |
| Molar Refractivity: | 112.0±0.4 cm3 |
| #H bond acceptors: | 8 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.39 |
| ACD/LogD (pH 5.5): | 2.93 |
| ACD/BCF (pH 5.5): | 97.32 |
| ACD/KOC (pH 5.5): | 892.53 |
| ACD/LogD (pH 7.4): | 2.98 |
| ACD/BCF (pH 7.4): | 108.96 |
| ACD/KOC (pH 7.4): | 999.28 |
| Polar Surface Area: | 116 Å2 |
| Polarizability: | 44.4±0.5 10-24cm3 |
| Surface Tension: | 75.2±5.0 dyne/cm |
| Molar Volume: | 290.6±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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.46 (Adapted Stein & Brown method) Melting Pt (deg C): 286.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-015 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 4.601 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.528E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -21.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8359 Biowin2 (Non-Linear Model) : 0.8928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8788 (months ) Biowin4 (Primary Survey Model) : 3.4262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0753 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7262 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): 3.03E-010 Pa (2.27E-012 mm Hg) Log Koa (Koawin est ): 24.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91E+003 Octanol/air (Koa) model: 4.47E+011 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 = 43.7228 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.936 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 : 1967 Log Koc: 3.294 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 = 1.695 (BCF = 49.5) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 1.73E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.992E+019 hours (2.913E+018 days) Half-Life from Model Lake : 7.628E+020 hours (3.178E+019 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 7.05e-011 5.87 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.334 1.3e+004 0 Persistence Time: 2.72e+003 hr
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