Salbutamol C13H21NO3 structure – Flashcards
Flashcard maker : Paula Corcoran
Contents
| Molecular Formula | C13H21NO3 |
| Average mass | 239.311 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 433.5±40.0 °C at 760 mmHg |
| Flash Point | 159.5±17.9 °C |
| Molar Refractivity | 67.8±0.3 cm3 |
| Polarizability | 26.9±0.5 10-24cm3 |
| Surface Tension | 49.2±3.0 dyne/cm |
| Molar Volume | 207.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 433.5±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 72.7±3.0 kJ/mol |
| Flash Point: | 159.5±17.9 °C |
| Index of Refraction: | 1.566 |
| Molar Refractivity: | 67.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.01 |
| ACD/LogD (pH 5.5): | -2.45 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.52 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 73 Å2 |
| Polarizability: | 26.9±0.5 10-24cm3 |
| Surface Tension: | 49.2±3.0 dyne/cm |
| Molar Volume: | 207.6±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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.81 (Adapted Stein & Brown method) Melting Pt (deg C): 145.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-009 (Modified Grain method) MP (exp database): 151 deg C Subcooled liquid VP: 1.71E-007 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): 3.002e+005 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.43e+004 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 14300.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) 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 : 6.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.325E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -13.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0368 Biowin2 (Non-Linear Model) : 0.8949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8590 (weeks ) Biowin4 (Primary Survey Model) : 3.6909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4974 Biowin6 (MITI Non-Linear Model): 0.3130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5521 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): 2.28E-005 Pa (1.71E-007 mm Hg) Log Koa (Koawin est ): 14.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 40.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.826 Mackay model : 0.913 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.0873 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.950 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.67 Log Koc: 1.501 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: 0.64 (estimated) Volatilization from Water: Henry LC: 6.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.415E+012 hours (5.897E+010 days) Half-Life from Model Lake : 1.544E+013 hours (6.433E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.1e-007 1.9 1000 Water 36.8 360 1000 Soil 63.1 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 593 hr
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