Fenspiride C15H20N2O2 structure – Flashcards
Flashcard maker : Alexander Rose
| Molecular Formula | C15H20N2O2 |
| Average mass | 260.332 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 474.3±45.0 °C at 760 mmHg |
| Flash Point | 240.6±28.7 °C |
| Molar Refractivity | 73.7±0.4 cm3 |
| Polarizability | 29.2±0.5 10-24cm3 |
| Surface Tension | 50.6±5.0 dyne/cm |
| Molar Volume | 218.1±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 474.3±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 73.8±3.0 kJ/mol |
| Flash Point: | 240.6±28.7 °C |
| Index of Refraction: | 1.591 |
| Molar Refractivity: | 73.7±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.57 |
| ACD/LogD (pH 5.5): | -0.39 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | 0.66 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 6.82 |
| Polar Surface Area: | 42 Å2 |
| Polarizability: | 29.2±0.5 10-24cm3 |
| Surface Tension: | 50.6±5.0 dyne/cm |
| Molar Volume: | 218.1±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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.16 (Adapted Stein & Brown method) Melting Pt (deg C): 157.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-007 (Modified Grain method) Subcooled liquid VP: 4.97E-006 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): 2404 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1442.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.092E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -10.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4967 Biowin2 (Non-Linear Model) : 0.2229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0574 (months ) Biowin4 (Primary Survey Model) : 3.1607 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0104 Biowin6 (MITI Non-Linear Model): 0.0510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5278 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): 0.000663 Pa (4.97E-006 mm Hg) Log Koa (Koawin est ): 12.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00453 Octanol/air (Koa) model: 0.545 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.266 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.0864 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.057E+004 Log Koc: 4.024 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 = 1.052 (BCF = 11.28) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 2.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.498E+008 hours (1.874E+007 days) Half-Life from Model Lake : 4.907E+009 hours (2.045E+008 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 1.59e-005 2.23 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.17e+003 hr
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