bilastine C28H37N3O3 structure – Flashcards
Flashcard maker : Alexander Barker
| Molecular Formula | C28H37N3O3 |
| Average mass | 463.612 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 639.1±55.0 °C at 760 mmHg |
| Flash Point | 340.3±31.5 °C |
| Molar Refractivity | 135.4±0.5 cm3 |
| Polarizability | 53.7±0.5 10-24cm3 |
| Surface Tension | 43.9±7.0 dyne/cm |
| Molar Volume | 398.9±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 639.1±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 99.2±3.0 kJ/mol |
| Flash Point: | 340.3±31.5 °C |
| Index of Refraction: | 1.594 |
| Molar Refractivity: | 135.4±0.5 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 10 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.06 |
| ACD/LogD (pH 5.5): | 2.35 |
| ACD/BCF (pH 5.5): | 8.57 |
| ACD/KOC (pH 5.5): | 29.46 |
| ACD/LogD (pH 7.4): | 2.44 |
| ACD/BCF (pH 7.4): | 10.54 |
| ACD/KOC (pH 7.4): | 36.21 |
| Polar Surface Area: | 68 Å2 |
| Polarizability: | 53.7±0.5 10-24cm3 |
| Surface Tension: | 43.9±7.0 dyne/cm |
| Molar Volume: | 398.9±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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.02 (Adapted Stein & Brown method) Melting Pt (deg C): 332.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-016 (Modified Grain method) Subcooled liquid VP: 7.3E-013 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): 0.1602 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.83806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.063E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -14.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0277 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9139 (months ) Biowin4 (Primary Survey Model) : 2.9762 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2236 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2249 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): 9.73E-011 Pa (7.3E-013 mm Hg) Log Koa (Koawin est ): 16.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+004 Octanol/air (Koa) model: 5.61E+003 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 = 213.4880 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 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 : 9.736E+004 Log Koc: 4.988 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 = 0.500 (BCF = 3.162) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.941E+012 hours (3.725E+011 days) Half-Life from Model Lake : 9.754E+013 hours (4.064E+012 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.00306 1.2 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0971 1.3e+004 0 Persistence Time: 1.92e+003 hr
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