Fenoterol C17H21NO4 structure – Flashcards
Flashcard maker : Alexander Barker
| Molecular Formula | C17H21NO4 |
| Average mass | 303.353 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 566.0±45.0 °C at 760 mmHg |
| Flash Point | 203.1±19.3 °C |
| Molar Refractivity | 84.9±0.3 cm3 |
| Polarizability | 33.7±0.5 10-24cm3 |
| Surface Tension | 62.4±3.0 dyne/cm |
| Molar Volume | 235.2±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 566.0±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 89.4±3.0 kJ/mol |
| Flash Point: | 203.1±19.3 °C |
| Index of Refraction: | 1.642 |
| Molar Refractivity: | 84.9±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 5 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 0.89 |
| ACD/LogD (pH 5.5): | -1.76 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.45 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.38 |
| Polar Surface Area: | 93 Å2 |
| Polarizability: | 33.7±0.5 10-24cm3 |
| Surface Tension: | 62.4±3.0 dyne/cm |
| Molar Volume: | 235.2±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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.58 (Adapted Stein & Brown method) Melting Pt (deg C): 203.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.43E-012 (Modified Grain method) Subcooled liquid VP: 7.28E-010 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): 4.137e+004 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93327 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 : 1.04E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.099E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -21.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3178 Biowin2 (Non-Linear Model) : 0.9857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8075 (weeks ) Biowin4 (Primary Survey Model) : 3.6333 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1880 Biowin6 (MITI Non-Linear Model): 0.0619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4122 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): 9.71E-008 Pa (7.28E-010 mm Hg) Log Koa (Koawin est ): 22.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.9 Octanol/air (Koa) model: 9.57E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.1035 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.159 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.538E+004 Log Koc: 4.404 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 = -0.412 (BCF = 0.3876) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 1.04E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.805E+019 hours (4.086E+018 days) Half-Life from Model Lake : 1.07E+021 hours (4.457E+019 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 3.72e-013 0.839 1000 Water 32.5 360 1000 Soil 67.4 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 625 hr
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