Amlodipine C20H25ClN2O5 structure – Flashcards
Flashcard maker : Marie Florence
Contents
| Molecular Formula | C20H25ClN2O5 |
| Average mass | 408.876 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 527.2±50.0 °C at 760 mmHg |
| Flash Point | 272.6±30.1 °C |
| Molar Refractivity | 105.4±0.3 cm3 |
| Polarizability | 41.8±0.5 10-24cm3 |
| Surface Tension | 44.4±3.0 dyne/cm |
| Molar Volume | 333.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 527.2±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 80.2±3.0 kJ/mol |
| Flash Point: | 272.6±30.1 °C |
| Index of Refraction: | 1.546 |
| Molar Refractivity: | 105.4±0.3 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 10 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.16 |
| ACD/LogD (pH 5.5): | 0.49 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 2.04 |
| ACD/LogD (pH 7.4): | 1.91 |
| ACD/BCF (pH 7.4): | 7.17 |
| ACD/KOC (pH 7.4): | 53.01 |
| Polar Surface Area: | 100 Å2 |
| Polarizability: | 41.8±0.5 10-24cm3 |
| Surface Tension: | 44.4±3.0 dyne/cm |
| Molar Volume: | 333.0±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) = 2.07 Log Kow (Exper. database match) = 3.00 Exper. Ref: Austin,RP et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.59 (Adapted Stein & Brown method) Melting Pt (deg C): 200.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method) Subcooled liquid VP: 8.47E-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): 75.32 log Kow used: 3.00 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.500E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (exp database) Log Kaw used: -14.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7338 Biowin2 (Non-Linear Model) : 0.9378 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3348 (weeks-months) Biowin4 (Primary Survey Model) : 3.5587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4794 Biowin6 (MITI Non-Linear Model): 0.0594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2770 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): 1.13E-005 Pa (8.47E-008 mm Hg) Log Koa (Koawin est ): 17.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.266 Octanol/air (Koa) model: 2.07E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.906 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.9128 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3334 Log Koc: 3.523 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.024E-003 L/mol-sec Kb Half-Life at pH 8: 5.459 years Kb Half-Life at pH 7: 54.586 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.610 (BCF = 40.74) log Kow used: 3.00 (expkow database) Volatilization from Water: Henry LC: 2.91E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.068E+013 hours (1.695E+012 days) Half-Life from Model Lake : 4.438E+014 hours (1.849E+013 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 3.32e-009 0.81 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.292 8.1e+003 0 Persistence Time: 1.78e+003 hr
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