Nifedipine C17H18N2O6 structure – Flashcards
Flashcard maker : Noah Thomson
Contents
| Molecular Formula | C17H18N2O6 |
| Average mass | 346.335 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 475.3±45.0 °C at 760 mmHg |
| Flash Point | 241.2±28.7 °C |
| Molar Refractivity | 87.9±0.3 cm3 |
| Polarizability | 34.8±0.5 10-24cm3 |
| Surface Tension | 46.1±3.0 dyne/cm |
| Molar Volume | 272.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 475.3±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 73.9±3.0 kJ/mol |
| Flash Point: | 241.2±28.7 °C |
| Index of Refraction: | 1.559 |
| Molar Refractivity: | 87.9±0.3 cm3 |
| #H bond acceptors: | 8 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.97 |
| ACD/LogD (pH 5.5): | 3.45 |
| ACD/BCF (pH 5.5): | 244.87 |
| ACD/KOC (pH 5.5): | 1784.10 |
| ACD/LogD (pH 7.4): | 3.45 |
| ACD/BCF (pH 7.4): | 245.24 |
| ACD/KOC (pH 7.4): | 1786.80 |
| Polar Surface Area: | 110 Å2 |
| Polarizability: | 34.8±0.5 10-24cm3 |
| Surface Tension: | 46.1±3.0 dyne/cm |
| Molar Volume: | 272.3±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) = 2.50 Log Kow (Exper. database match) = 2.20 Exper. Ref: Masumoto et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.94 (Adapted Stein & Brown method) Melting Pt (deg C): 176.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-008 (Modified Grain method) MP (exp database): 172-174 deg C Subcooled liquid VP: 8.72E-007 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): 357.5 log Kow used: 2.20 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1545.4 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 : 7.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.352E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (exp database) Log Kaw used: -11.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8345 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4942 (weeks-months) Biowin4 (Primary Survey Model) : 3.6723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2397 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3616 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): 0.000116 Pa (8.72E-007 mm Hg) Log Koa (Koawin est ): 13.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0258 Octanol/air (Koa) model: 13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.482 Mackay model : 0.674 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.4253 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.142 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): 0.578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1281 Log Koc: 3.108 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.994 (BCF = 9.863) log Kow used: 2.20 (expkow database) Volatilization from Water: Henry LC: 7.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.491E+010 hours (6.211E+008 days) Half-Life from Model Lake : 1.626E+011 hours (6.775E+009 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 1.37e-006 0.831 1000 Water 19.7 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.0988 8.1e+003 0 Persistence Time: 1.52e+003 hr
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