Ofloxacin C18H20FN3O4 structure – Flashcards
Flashcard maker : Alice Rees
Contents
| Molecular Formula | C18H20FN3O4 |
| Average mass | 361.367 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 571.5±50.0 °C at 760 mmHg |
| Flash Point | 299.4±30.1 °C |
| Molar Refractivity | 91.1±0.4 cm3 |
| Polarizability | 36.1±0.5 10-24cm3 |
| Surface Tension | 70.3±5.0 dyne/cm |
| Molar Volume | 244.0±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 571.5±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 90.1±3.0 kJ/mol |
| Flash Point: | 299.4±30.1 °C |
| Index of Refraction: | 1.670 |
| Molar Refractivity: | 91.1±0.4 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.84 |
| ACD/LogD (pH 5.5): | -1.84 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.08 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 73 Å2 |
| Polarizability: | 36.1±0.5 10-24cm3 |
| Surface Tension: | 70.3±5.0 dyne/cm |
| Molar Volume: | 244.0±5.0 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) = -2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.54 (Adapted Stein & Brown method) Melting Pt (deg C): 317.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-013 (Modified Grain method) Subcooled liquid VP: 3.6E-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): 6.762e+005 log Kow used: -2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.280E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.00 (KowWin est) Log Kaw used: -19.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3081 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9696 (months ) Biowin4 (Primary Survey Model) : 2.8160 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1754 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7177 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): 4.8E-008 Pa (3.6E-010 mm Hg) Log Koa (Koawin est ): 17.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.5 Octanol/air (Koa) model: 5.18E+004 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 = 330.3014 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.315 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.374000 E-17 cm3/molecule-sec Half-Life = 0.834 Days (at 7E11 mol/cm3) Half-Life = 20.017 Hrs 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 : 44.44 Log Koc: 1.648 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: -2.00 (estimated) Volatilization from Water: Henry LC: 1.16E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.595E+017 hours (3.998E+016 days) Half-Life from Model Lake : 1.047E+019 hours (4.361E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.52e-011 0.748 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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