Aprindine C22H30N2 structure – Flashcards
Flashcard maker : Linda Lynch
| Molecular Formula | C22H30N2 |
| Average mass | 322.487 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 450.9±45.0 °C at 760 mmHg |
| Flash Point | 202.0±16.5 °C |
| Molar Refractivity | 103.9±0.3 cm3 |
| Polarizability | 41.2±0.5 10-24cm3 |
| Surface Tension | 44.1±3.0 dyne/cm |
| Molar Volume | 308.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 450.9±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.0±3.0 kJ/mol |
| Flash Point: | 202.0±16.5 °C |
| Index of Refraction: | 1.589 |
| Molar Refractivity: | 103.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.77 |
| ACD/LogD (pH 5.5): | 1.79 |
| ACD/BCF (pH 5.5): | 1.97 |
| ACD/KOC (pH 5.5): | 5.72 |
| ACD/LogD (pH 7.4): | 2.58 |
| ACD/BCF (pH 7.4): | 12.10 |
| ACD/KOC (pH 7.4): | 35.16 |
| Polar Surface Area: | 6 Å2 |
| Polarizability: | 41.2±0.5 10-24cm3 |
| Surface Tension: | 44.1±3.0 dyne/cm |
| Molar Volume: | 308.3±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) = 5.90 Log Kow (Exper. database match) = 4.86 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.21 (Adapted Stein & Brown method) Melting Pt (deg C): 148.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-007 (Modified Grain method) MP (exp database): 120-121 deg C Subcooled liquid VP: 4.43E-006 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): 6.521 log Kow used: 4.86 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.293E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (exp database) Log Kaw used: -6.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4209 Biowin2 (Non-Linear Model) : 0.0446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8492 (months ) Biowin4 (Primary Survey Model) : 2.6743 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1940 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1876 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): 0.000591 Pa (4.43E-006 mm Hg) Log Koa (Koawin est ): 11.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00508 Octanol/air (Koa) model: 0.0632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 0.835 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.8854 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.713 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.211E+005 Log Koc: 5.507 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 = 3.042 (BCF = 1102) log Kow used: 4.86 (expkow database) Volatilization from Water: Henry LC: 6.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.528E+005 hours (6368 days) Half-Life from Model Lake : 1.667E+006 hours (6.947E+004 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.0126 0.924 1000 Water 8.59 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 19.2 1.3e+004 0 Persistence Time: 2.44e+003 hr
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