Nicorandil C8H9N3O4 structure – Flashcards
Flashcard maker : Jay Barber
Contents
| Molecular Formula | C8H9N3O4 |
| Average mass | 211.175 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 456.7±25.0 °C at 760 mmHg |
| Flash Point | 230.0±23.2 °C |
| Molar Refractivity | 50.4±0.3 cm3 |
| Polarizability | 20.0±0.5 10-24cm3 |
| Surface Tension | 55.3±3.0 dyne/cm |
| Molar Volume | 158.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 456.7±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.7±3.0 kJ/mol |
| Flash Point: | 230.0±23.2 °C |
| Index of Refraction: | 1.548 |
| Molar Refractivity: | 50.4±0.3 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.72 |
| ACD/LogD (pH 5.5): | 0.93 |
| ACD/BCF (pH 5.5): | 2.97 |
| ACD/KOC (pH 5.5): | 75.69 |
| ACD/LogD (pH 7.4): | 0.93 |
| ACD/BCF (pH 7.4): | 2.99 |
| ACD/KOC (pH 7.4): | 76.16 |
| Polar Surface Area: | 97 Å2 |
| Polarizability: | 20.0±0.5 10-24cm3 |
| Surface Tension: | 55.3±3.0 dyne/cm |
| Molar Volume: | 158.7±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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.76 (Adapted Stein & Brown method) Melting Pt (deg C): 143.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-006 (Modified Grain method) MP (exp database): 92.5 deg C Subcooled liquid VP: 3.03E-005 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): 1.643e+004 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9664e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.143E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -12.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7026 Biowin2 (Non-Linear Model) : 0.7433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4641 (weeks-months) Biowin4 (Primary Survey Model) : 3.7297 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3087 Biowin6 (MITI Non-Linear Model): 0.1412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5795 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): 0.00404 Pa (3.03E-005 mm Hg) Log Koa (Koawin est ): 12.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000743 Octanol/air (Koa) model: 0.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0261 Mackay model : 0.0561 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5091 E-12 cm3/molecule-sec Half-Life = 7.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 85.051 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 254.6 Log Koc: 2.406 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: 0.43 (estimated) Volatilization from Water: Henry LC: 2.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.732E+010 hours (1.555E+009 days) Half-Life from Model Lake : 4.071E+011 hours (1.696E+010 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 3.15e-007 170 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 996 hr
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