Pimavanserin C_{25}H_{34}FN_{3}O_{2} structure
Molecular Formula | C_{25}H_{34}FN_{3}O_{2} |
Average mass | 427.555 Da |
Density | 1.1±0.1 g/cm^{3} |
Boiling Point | 604.2±55.0 °C at 760 mmHg |
Flash Point | 319.2±31.5 °C |
Molar Refractivity | 123.0±0.4 cm^{3} |
Polarizability | 48.7±0.5 10^{-24}cm^{3} |
Surface Tension | 47.7±5.0 dyne/cm |
Molar Volume | 371.8±5.0 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: | 604.2±55.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
Enthalpy of Vaporization: | 89.9±3.0 kJ/mol |
Flash Point: | 319.2±31.5 °C |
Index of Refraction: | 1.576 |
Molar Refractivity: | 123.0±0.4 cm^{3} |
#H bond acceptors: | 5 |
#H bond donors: | 1 |
#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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.77 (Adapted Stein & Brown method) Melting Pt (deg C): 230.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method) Subcooled liquid VP: 3E-009 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): 0.07805 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.348E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -13.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3393 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5344 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0334 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3864 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6580 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): 4E-007 Pa (3E-009 mm Hg) Log Koa (Koawin est ): 18.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5 Octanol/air (Koa) model: 4.37E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.4581 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.724E+006 Log Koc: 6.236 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 = 3.287 (BCF = 1936) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 2.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.82E+011 hours (2.425E+010 days) Half-Life from Model Lake : 6.35E+012 hours (2.646E+011 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 1.28e-006 1.64 1000 Water 2.58 4.32e+003 1000 Soil 78.9 8.64e+003 1000 Sediment 18.5 3.89e+004 0 Persistence Time: 9.98e+003 hr
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