Pitolisant C_{17}H_{26}ClNO structure
Molecular Formula | C_{17}H_{26}ClNO |
Average mass | 295.847 Da |
Density | 1.1±0.1 g/cm^{3} |
Boiling Point | 398.7±32.0 °C at 760 mmHg |
Flash Point | 194.9±25.1 °C |
Molar Refractivity | 85.6±0.3 cm^{3} |
Polarizability | 33.9±0.5 10^{-24}cm^{3} |
Surface Tension | 38.7±3.0 dyne/cm |
Molar Volume | 280.1±3.0 cm^{3} |
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.1±0.1 g/cm^{3} |
Boiling Point: | 398.7±32.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
Enthalpy of Vaporization: | 64.9±3.0 kJ/mol |
Flash Point: | 194.9±25.1 °C |
Index of Refraction: | 1.523 |
Molar Refractivity: | 85.6±0.3 cm^{3} |
#H bond acceptors: | 2 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 8 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.98 (Adapted Stein & Brown method) Melting Pt (deg C): 121.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-006 (Modified Grain method) Subcooled liquid VP: 5.2E-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): 7.823 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.851 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-008 atm-m3/mole Group Method: 2.74E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.866E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -5.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0737 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0004 (months ) Biowin4 (Primary Survey Model) : 2.8893 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0777 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8719 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): 0.00693 Pa (5.2E-005 mm Hg) Log Koa (Koawin est ): 10.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000433 Octanol/air (Koa) model: 0.00653 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0335 Octanol/air (Koa) model: 0.343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.1685 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.661E+004 Log Koc: 4.220 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 = 3.112 (BCF = 1294) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 2.74E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.675E+005 hours (1.531E+004 days) Half-Life from Model Lake : 4.01E+006 hours (1.671E+005 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.0088 2.02 1000 Water 6.94 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 19 1.3e+004 0 Persistence Time: 3.07e+003 hr