Ethyl nicotinate C8H9NO2 structure – Flashcards
Flashcard maker : Sam Arent
Contents
| Molecular Formula | C8H9NO2 |
| Average mass | 151.163 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 224.0±0.0 °C at 760 mmHg |
| Flash Point | 93.3±0.0 °C |
| Molar Refractivity | 40.8±0.3 cm3 |
| Polarizability | 16.2±0.5 10-24cm3 |
| Surface Tension | 40.6±3.0 dyne/cm |
| Molar Volume | 137.1±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 224.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.0±3.0 kJ/mol |
| Flash Point: | 93.3±0.0 °C |
| Index of Refraction: | 1.506 |
| Molar Refractivity: | 40.8±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.41 |
| ACD/LogD (pH 5.5): | 1.22 |
| ACD/BCF (pH 5.5): | 5.01 |
| ACD/KOC (pH 5.5): | 110.11 |
| ACD/LogD (pH 7.4): | 1.23 |
| ACD/BCF (pH 7.4): | 5.04 |
| ACD/KOC (pH 7.4): | 110.79 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 16.2±0.5 10-24cm3 |
| Surface Tension: | 40.6±3.0 dyne/cm |
| Molar Volume: | 137.1±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) = 1.13 Log Kow (Exper. database match) = 1.32 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.47 (Adapted Stein & Brown method) Melting Pt (deg C): 32.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods) MP (exp database): 8.5 deg C BP (exp database): 224 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5594 log Kow used: 1.32 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5.6e+004 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0563e+005 mg/L Wat Sol (Exper. database match) = 56000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-008 atm-m3/mole Group Method: 2.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.805E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (exp database) Log Kaw used: -5.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6952 Biowin2 (Non-Linear Model) : 0.9646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7912 (weeks ) Biowin4 (Primary Survey Model) : 3.8399 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6554 Biowin6 (MITI Non-Linear Model): 0.7460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2137 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 13.3 Pa (0.0998 mm Hg) Log Koa (Koawin est ): 6.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-007 Octanol/air (Koa) model: 2.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.14E-006 Mackay model : 1.8E-005 Octanol/air (Koa) model: 0.000166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7813 E-12 cm3/molecule-sec Half-Life = 6.005 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 72.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143 Log Koc: 2.155 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.316 (BCF = 2.072) log Kow used: 1.32 (expkow database) Volatilization from Water: Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.627E+004 hours (1095 days) Half-Life from Model Lake : 2.867E+005 hours (1.195E+004 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.54 144 1000 Water 32.1 360 1000 Soil 67.3 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 600 hr
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