Tacrine C13H14N2 structure – Flashcards
Flashcard maker : Livia Baldwin
Contents
| Molecular Formula | C13H14N2 |
| Average mass | 198.264 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 409.4±45.0 °C at 760 mmHg |
| Flash Point | 230.5±15.9 °C |
| Molar Refractivity | 63.2±0.3 cm3 |
| Polarizability | 25.1±0.5 10-24cm3 |
| Surface Tension | 57.8±3.0 dyne/cm |
| Molar Volume | 165.9±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: | 409.4±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.2±3.0 kJ/mol |
| Flash Point: | 230.5±15.9 °C |
| Index of Refraction: | 1.687 |
| Molar Refractivity: | 63.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.32 |
| ACD/LogD (pH 5.5): | 0.38 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 2.79 |
| ACD/LogD (pH 7.4): | 0.81 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 7.62 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 25.1±0.5 10-24cm3 |
| Surface Tension: | 57.8±3.0 dyne/cm |
| Molar Volume: | 165.9±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) = 3.19 Log Kow (Exper. database match) = 2.71 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.21 (Adapted Stein & Brown method) Melting Pt (deg C): 129.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-006 (Modified Grain method) MP (exp database): 183.5 deg C Subcooled liquid VP: 8.42E-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): 216.5 log Kow used: 2.71 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2400.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-010 atm-m3/mole Group Method: 2.56E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.253E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (exp database) Log Kaw used: -8.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5287 Biowin2 (Non-Linear Model) : 0.3637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4764 (weeks-months) Biowin4 (Primary Survey Model) : 3.3162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0745 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3071 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): 0.0112 Pa (8.42E-005 mm Hg) Log Koa (Koawin est ): 10.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000267 Octanol/air (Koa) model: 0.0134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00956 Mackay model : 0.0209 Octanol/air (Koa) model: 0.517 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.1237 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.444E+004 Log Koc: 4.537 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 = 1.387 (BCF = 24.36) log Kow used: 2.71 (expkow database) Volatilization from Water: Henry LC: 2.56E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.22E+006 hours (1.342E+005 days) Half-Life from Model Lake : 3.513E+007 hours (1.464E+006 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.00205 1.25 1000 Water 14.6 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.179 8.1e+003 0 Persistence Time: 1.67e+003 hr
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