Talarozole C_{21}H_{23}N_{5}S structure
Molecular Formula | C_{21}H_{23}N_{5}S |
Average mass | 377.506 Da |
Density | 1.3±0.1 g/cm^{3} |
Boiling Point | 561.0±60.0 °C at 760 mmHg |
Flash Point | 293.1±32.9 °C |
Molar Refractivity | 112.7±0.5 cm^{3} |
Polarizability | 44.7±0.5 10^{-24}cm^{3} |
Surface Tension | 49.7±7.0 dyne/cm |
Molar Volume | 298.9±7.0 cm^{3} |
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.3±0.1 g/cm^{3} |
Boiling Point: | 561.0±60.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
Enthalpy of Vaporization: | 84.4±3.0 kJ/mol |
Flash Point: | 293.1±32.9 °C |
Index of Refraction: | 1.678 |
Molar Refractivity: | 112.7±0.5 cm^{3} |
#H bond acceptors: | 5 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 7 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 5.16 |
ACD/LogD (pH 5.5): | 4.76 |
ACD/BCF (pH 5.5): | 2459.93 |
ACD/KOC (pH 5.5): | 9295.53 |
ACD/LogD (pH 7.4): | 4.77 |
ACD/BCF (pH 7.4): | 2470.66 |
ACD/KOC (pH 7.4): | 9336.08 |
Polar Surface Area: | 84 Å^{2} |
Polarizability: | 44.7±0.5 10^{-24}cm^{3} |
Surface Tension: | 49.7±7.0 dyne/cm |
Molar Volume: | 298.9±7.0 cm^{3} |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.76 (Adapted Stein & Brown method) Melting Pt (deg C): 219.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-011 (Modified Grain method) Subcooled liquid VP: 1.09E-008 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): 0.03007 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.493E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -11.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3341 Biowin2 (Non-Linear Model) : 0.0139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2300 (months ) Biowin4 (Primary Survey Model) : 3.1947 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4472 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6360 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (Koawin est ): 17.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: 4.38E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 385.0884 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.998 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.078E+006 Log Koc: 6.907 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 = 3.940 (BCF = 8715) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 1.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.739E+009 hours (3.224E+008 days) Half-Life from Model Lake : 8.442E+010 hours (3.518E+009 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 4.48e-005 0.667 1000 Water 2.33 1.44e+003 1000 Soil 49.8 2.88e+003 1000 Sediment 47.9 1.3e+004 0 Persistence Time: 5.26e+003 hr