Ranolazine C24H33N3O4 structure – Flashcards
Flashcard maker : Patsy Brent
Contents
| Molecular Formula | C24H33N3O4 |
| Average mass | 427.536 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 624.1±55.0 °C at 760 mmHg |
| Flash Point | 331.2±31.5 °C |
| Molar Refractivity | 122.1±0.3 cm3 |
| Polarizability | 48.4±0.5 10-24cm3 |
| Surface Tension | 49.4±3.0 dyne/cm |
| Molar Volume | 364.0±3.0 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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 624.1±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 97.2±3.0 kJ/mol |
| Flash Point: | 331.2±31.5 °C |
| Index of Refraction: | 1.586 |
| Molar Refractivity: | 122.1±0.3 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.47 |
| ACD/LogD (pH 5.5): | 1.62 |
| ACD/BCF (pH 5.5): | 6.18 |
| ACD/KOC (pH 5.5): | 73.06 |
| ACD/LogD (pH 7.4): | 2.44 |
| ACD/BCF (pH 7.4): | 41.48 |
| ACD/KOC (pH 7.4): | 490.12 |
| Polar Surface Area: | 74 Å2 |
| Polarizability: | 48.4±0.5 10-24cm3 |
| Surface Tension: | 49.4±3.0 dyne/cm |
| Molar Volume: | 364.0±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) = 0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.59 (Adapted Stein & Brown method) Melting Pt (deg C): 258.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-016 (Modified Grain method) Subcooled liquid VP: 1.63E-013 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): 755.6 log Kow used: 0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5521.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.395E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.51 (KowWin est) Log Kaw used: -19.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8755 Biowin2 (Non-Linear Model) : 0.8756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5846 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0069 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2661 Biowin6 (MITI Non-Linear Model): 0.0338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4518 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): 2.17E-011 Pa (1.63E-013 mm Hg) Log Koa (Koawin est ): 20.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+005 Octanol/air (Koa) model: 5.46E+007 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 = 247.7166 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2736 Log Koc: 3.437 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: 0.51 (estimated) Volatilization from Water: Henry LC: 3.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.401E+018 hours (1.417E+017 days) Half-Life from Model Lake : 3.71E+019 hours (1.546E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.98e-008 1.04 1000 Water 51.5 4.32e+003 1000 Soil 48.4 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.57e+003 hr
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