Maprotiline C20H23N structure – Flashcards
Flashcard maker : Marlon Riddle
Contents
| Molecular Formula | C20H23N |
| Average mass | 277.403 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 399.6±11.0 °C at 760 mmHg |
| Flash Point | 187.7±11.4 °C |
| Molar Refractivity | 87.8±0.3 cm3 |
| Polarizability | 34.8±0.5 10-24cm3 |
| Surface Tension | 46.5±3.0 dyne/cm |
| Molar Volume | 256.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 399.6±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.0±3.0 kJ/mol |
| Flash Point: | 187.7±11.4 °C |
| Index of Refraction: | 1.600 |
| Molar Refractivity: | 87.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.51 |
| ACD/LogD (pH 5.5): | 1.86 |
| ACD/BCF (pH 5.5): | 2.75 |
| ACD/KOC (pH 5.5): | 9.46 |
| ACD/LogD (pH 7.4): | 2.10 |
| ACD/BCF (pH 7.4): | 4.78 |
| ACD/KOC (pH 7.4): | 16.47 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 34.8±0.5 10-24cm3 |
| Surface Tension: | 46.5±3.0 dyne/cm |
| Molar Volume: | 256.7±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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.86 (Adapted Stein & Brown method) Melting Pt (deg C): 141.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-006 (Modified Grain method) MP (exp database): 93 deg C Subcooled liquid VP: 2.41E-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): 23.36 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.313E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -5.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6400 Biowin2 (Non-Linear Model) : 0.2755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3236 (weeks-months) Biowin4 (Primary Survey Model) : 3.2688 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2318 Biowin6 (MITI Non-Linear Model): 0.0860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4073 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): 0.00321 Pa (2.41E-005 mm Hg) Log Koa (Koawin est ): 10.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000934 Octanol/air (Koa) model: 0.00249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0326 Mackay model : 0.0695 Octanol/air (Koa) model: 0.166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.0864 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.707E+005 Log Koc: 5.887 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 = 2.780 (BCF = 601.9) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 7.97E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.224E+004 hours (509.9 days) Half-Life from Model Lake : 1.336E+005 hours (5568 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0881 2.73 1000 Water 14.3 900 1000 Soil 74.4 1.8e+003 1000 Sediment 11.2 8.1e+003 0 Persistence Time: 1.28e+003 hr
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