Nicardipine C26H29N3O6 structure – Flashcards
Flashcard maker : William Jordan
Contents
| Molecular Formula | C26H29N3O6 |
| Average mass | 479.525 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 603.4±55.0 °C at 760 mmHg |
| Flash Point | 318.7±31.5 °C |
| Molar Refractivity | 130.0±0.3 cm3 |
| Polarizability | 51.5±0.5 10-24cm3 |
| Surface Tension | 48.8±3.0 dyne/cm |
| Molar Volume | 389.8±3.0 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: | 603.4±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 89.8±3.0 kJ/mol |
| Flash Point: | 318.7±31.5 °C |
| Index of Refraction: | 1.582 |
| Molar Refractivity: | 130.0±0.3 cm3 |
| #H bond acceptors: | 9 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 11 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.13 |
| ACD/LogD (pH 5.5): | 3.02 |
| ACD/BCF (pH 5.5): | 42.88 |
| ACD/KOC (pH 5.5): | 158.74 |
| ACD/LogD (pH 7.4): | 4.55 |
| ACD/BCF (pH 7.4): | 1471.72 |
| ACD/KOC (pH 7.4): | 5448.31 |
| Polar Surface Area: | 114 Å2 |
| Polarizability: | 51.5±0.5 10-24cm3 |
| Surface Tension: | 48.8±3.0 dyne/cm |
| Molar Volume: | 389.8±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) = 3.90 Log Kow (Exper. database match) = 3.82 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.18 (Adapted Stein & Brown method) Melting Pt (deg C): 245.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-011 (Modified Grain method) MP (exp database): 136-138 deg C Subcooled liquid VP: 4.39E-010 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): 2.195 log Kow used: 3.82 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.659E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (exp database) Log Kaw used: -15.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6939 Biowin2 (Non-Linear Model) : 0.9574 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9671 (months ) Biowin4 (Primary Survey Model) : 3.1971 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1572 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9275 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): 5.85E-008 Pa (4.39E-010 mm Hg) Log Koa (Koawin est ): 19.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.3 Octanol/air (Koa) model: 1.02E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.3520 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs 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 : 2.175E+005 Log Koc: 5.337 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.659E-003 L/mol-sec Kb Half-Life at pH 8: 4.714 years Kb Half-Life at pH 7: 47.139 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.241 (BCF = 174.3) log Kow used: 3.82 (expkow database) Volatilization from Water: Henry LC: 3.88E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.304E+014 hours (1.377E+013 days) Half-Life from Model Lake : 3.605E+015 hours (1.502E+014 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 3.26e-009 0.639 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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