Labetalol C19H24N2O3 structure – Flashcards
Flashcard maker : Kael Dunlap
Contents
| Molecular Formula | C19H24N2O3 |
| Average mass | 328.405 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 552.7±50.0 °C at 760 mmHg |
| Flash Point | 288.1±30.1 °C |
| Molar Refractivity | 94.7±0.3 cm3 |
| Polarizability | 37.6±0.5 10-24cm3 |
| Surface Tension | 55.1±3.0 dyne/cm |
| Molar Volume | 273.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 552.7±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 87.7±3.0 kJ/mol |
| Flash Point: | 288.1±30.1 °C |
| Index of Refraction: | 1.609 |
| Molar Refractivity: | 94.7±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 5 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 2.31 |
| ACD/LogD (pH 5.5): | -0.27 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | 0.85 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 9.43 |
| Polar Surface Area: | 96 Å2 |
| Polarizability: | 37.6±0.5 10-24cm3 |
| Surface Tension: | 55.1±3.0 dyne/cm |
| Molar Volume: | 273.6±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) = 2.41 Log Kow (Exper. database match) = 3.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.96 (Adapted Stein & Brown method) Melting Pt (deg C): 228.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-013 (Modified Grain method) MP (exp database): 188 deg C Subcooled liquid VP: 1.69E-011 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): 72.9 log Kow used: 3.09 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.974E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (exp database) Log Kaw used: -16.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4125 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6072 (weeks-months) Biowin4 (Primary Survey Model) : 3.7281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1693 Biowin6 (MITI Non-Linear Model): 0.0482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1684 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): 2.25E-009 Pa (1.69E-011 mm Hg) Log Koa (Koawin est ): 19.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+003 Octanol/air (Koa) model: 1.11E+007 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 = 150.6411 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5677 Log Koc: 3.754 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 = 1.029 (BCF = 10.7) log Kow used: 3.09 (expkow database) Volatilization from Water: Henry LC: 6.63E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+015 hours (6.668E+013 days) Half-Life from Model Lake : 1.746E+016 hours (7.274E+014 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 1.33e-007 1.7 1000 Water 12.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.349 8.1e+003 0 Persistence Time: 1.79e+003 hr
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