Pravadoline C23H26N2O3 structure – Flashcards
Flashcard maker : Michael Seabolt
| Molecular Formula | C23H26N2O3 |
| Average mass | 378.464 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 553.1±50.0 °C at 760 mmHg |
| Flash Point | 288.3±30.1 °C |
| Molar Refractivity | 109.5±0.5 cm3 |
| Polarizability | 43.4±0.5 10-24cm3 |
| Surface Tension | 43.9±7.0 dyne/cm |
| Molar Volume | 318.7±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 553.1±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 83.4±3.0 kJ/mol |
| Flash Point: | 288.3±30.1 °C |
| Index of Refraction: | 1.603 |
| Molar Refractivity: | 109.5±0.5 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.62 |
| ACD/LogD (pH 5.5): | 2.00 |
| ACD/BCF (pH 5.5): | 8.17 |
| ACD/KOC (pH 5.5): | 56.04 |
| ACD/LogD (pH 7.4): | 3.40 |
| ACD/BCF (pH 7.4): | 206.41 |
| ACD/KOC (pH 7.4): | 1416.26 |
| Polar Surface Area: | 44 Å2 |
| Polarizability: | 43.4±0.5 10-24cm3 |
| Surface Tension: | 43.9±7.0 dyne/cm |
| Molar Volume: | 318.7±7.0 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.22 (Adapted Stein & Brown method) Melting Pt (deg C): 216.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-010 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 29.61 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.607E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -13.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2082 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9439 (months ) Biowin4 (Primary Survey Model) : 2.9903 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1011 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3528 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): 2.27E-006 Pa (1.7E-008 mm Hg) Log Koa (Koawin est ): 16.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 1.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 343.9900 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.388 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.359E+004 Log Koc: 4.373 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 = 1.305 (BCF = 20.18) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 2.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.667E+011 hours (2.361E+010 days) Half-Life from Model Lake : 6.182E+012 hours (2.576E+011 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 7.2e-007 0.746 1000 Water 8.89 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
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