fenfluramine C12H16F3N structure – Flashcards
Flashcard maker : Ben Russell
Contents
| Molecular Formula | C12H16F3N |
| Average mass | 231.257 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 243.1±35.0 °C at 760 mmHg |
| Flash Point | 100.8±25.9 °C |
| Molar Refractivity | 58.2±0.3 cm3 |
| Polarizability | 23.1±0.5 10-24cm3 |
| Surface Tension | 26.3±3.0 dyne/cm |
| Molar Volume | 214.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 243.1±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.0±3.0 kJ/mol |
| Flash Point: | 100.8±25.9 °C |
| Index of Refraction: | 1.455 |
| Molar Refractivity: | 58.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.05 |
| ACD/LogD (pH 5.5): | 0.25 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.26 |
| ACD/LogD (pH 7.4): | 0.69 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 3.52 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 23.1±0.5 10-24cm3 |
| Surface Tension: | 26.3±3.0 dyne/cm |
| Molar Volume: | 214.5±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) = 3.68 Log Kow (Exper. database match) = 3.36 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.85 (Adapted Stein & Brown method) Melting Pt (deg C): 29.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0408 (Modified Grain method) BP (exp database): 108-112 @ 12 mm Hg deg C Subcooled liquid VP: 0.0447 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): 412.2 log Kow used: 3.36 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.886 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.012E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (exp database) Log Kaw used: -2.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3255 Biowin2 (Non-Linear Model) : 0.0140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1247 (months ) Biowin4 (Primary Survey Model) : 3.2144 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0863 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2109 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): 5.96 Pa (0.0447 mm Hg) Log Koa (Koawin est ): 6.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.03E-007 Octanol/air (Koa) model: 5.04E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.82E-005 Mackay model : 4.03E-005 Octanol/air (Koa) model: 4.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0944 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.878 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.92E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.119E+004 Log Koc: 4.326 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 = 1.887 (BCF = 77.13) log Kow used: 3.36 (expkow database) Volatilization from Water: Henry LC: 2.73E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 34.17 hours (1.424 days) Half-Life from Model Lake : 500.2 hours (20.84 days) Removal In Wastewater Treatment: Total removal: 11.49 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.98 percent Total to Air: 1.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.261 7.76 1000 Water 13.3 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.807 1.3e+004 0 Persistence Time: 1.51e+003 hr
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