Bemidone C15H21NO3 structure – Flashcards
Flashcard maker : Misty Porter
| Molecular Formula | C15H21NO3 |
| Average mass | 263.332 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 384.2±42.0 °C at 760 mmHg |
| Flash Point | 186.2±27.9 °C |
| Molar Refractivity | 73.1±0.3 cm3 |
| Polarizability | 29.0±0.5 10-24cm3 |
| Surface Tension | 43.7±3.0 dyne/cm |
| Molar Volume | 232.7±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: | 384.2±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.8±3.0 kJ/mol |
| Flash Point: | 186.2±27.9 °C |
| Index of Refraction: | 1.541 |
| Molar Refractivity: | 73.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.61 |
| ACD/LogD (pH 5.5): | -0.31 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.72 |
| ACD/LogD (pH 7.4): | 1.37 |
| ACD/BCF (pH 7.4): | 4.96 |
| ACD/KOC (pH 7.4): | 80.61 |
| Polar Surface Area: | 50 Å2 |
| Polarizability: | 29.0±0.5 10-24cm3 |
| Surface Tension: | 43.7±3.0 dyne/cm |
| Molar Volume: | 232.7±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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.54 (Adapted Stein & Brown method) Melting Pt (deg C): 133.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-006 (Modified Grain method) MP (exp database): 110 deg C Subcooled liquid VP: 1.48E-005 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): 5148 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23120 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.461E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -10.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5230 Biowin2 (Non-Linear Model) : 0.5772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3469 (weeks-months) Biowin4 (Primary Survey Model) : 3.2950 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4815 Biowin6 (MITI Non-Linear Model): 0.3345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3154 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): 0.00197 Pa (1.48E-005 mm Hg) Log Koa (Koawin est ): 12.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00152 Octanol/air (Koa) model: 2.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0521 Mackay model : 0.108 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.6850 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.770 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5897 Log Koc: 3.771 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.262 (BCF = 18.27) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.501E+008 hours (3.959E+007 days) Half-Life from Model Lake : 1.036E+010 hours (4.319E+008 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 8.48e-006 1.54 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.67e+003 hr
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