Furosemide C12H11ClN2O5S structure – Flashcards
Flashcard maker : Jennifer Hawkins
Contents
| Molecular Formula | C12H11ClN2O5S |
| Average mass | 330.744 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 582.1±60.0 °C at 760 mmHg |
| Flash Point | 305.9±32.9 °C |
| Molar Refractivity | 75.8±0.4 cm3 |
| Polarizability | 30.0±0.5 10-24cm3 |
| Surface Tension | 75.3±3.0 dyne/cm |
| Molar Volume | 205.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 582.1±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 91.5±3.0 kJ/mol |
| Flash Point: | 305.9±32.9 °C |
| Index of Refraction: | 1.658 |
| Molar Refractivity: | 75.8±0.4 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.10 |
| ACD/LogD (pH 5.5): | -0.06 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.76 |
| ACD/LogD (pH 7.4): | -0.78 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 131 Å2 |
| Polarizability: | 30.0±0.5 10-24cm3 |
| Surface Tension: | 75.3±3.0 dyne/cm |
| Molar Volume: | 205.8±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) = 2.32 Log Kow (Exper. database match) = 2.03 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.89 (Adapted Stein & Brown method) Melting Pt (deg C): 211.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-011 (Modified Grain method) MP (exp database): 295 deg C Subcooled liquid VP: 3.1E-008 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): 149.3 log Kow used: 2.03 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 73.1 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.53 mg/L Wat Sol (Exper. database match) = 73.10 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.919E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (exp database) Log Kaw used: -13.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3508 Biowin2 (Non-Linear Model) : 0.0396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2146 (months ) Biowin4 (Primary Survey Model) : 3.1046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0610 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0629 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): 4.13E-006 Pa (3.1E-008 mm Hg) Log Koa (Koawin est ): 15.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.726 Octanol/air (Koa) model: 1.63E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.2181 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.3 Log Koc: 2.275 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: 2.03 (expkow database) Volatilization from Water: Henry LC: 3.94E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.702E+012 hours (1.126E+011 days) Half-Life from Model Lake : 2.948E+013 hours (1.228E+012 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 1.18e-006 2.29 1000 Water 22.5 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.92e+003 hr
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