vardenafil C_{23}H_{32}N_{6}O_{4}S structure
Molecular Formula | C_{23}H_{32}N_{6}O_{4}S |
Average mass | 488.603 Da |
Density | 1.4±0.1 g/cm^{3} |
Boiling Point | |
Flash Point | |
Molar Refractivity | 130.6±0.5 cm^{3} |
Polarizability | 51.8±0.5 10^{-24}cm^{3} |
Surface Tension | 53.4±7.0 dyne/cm |
Molar Volume | 355.5±7.0 cm^{3} |
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.4±0.1 g/cm^{3} |
Boiling Point: | |
Vapour Pressure: | |
Enthalpy of Vaporization: | |
Flash Point: | |
Index of Refraction: | 1.656 |
Molar Refractivity: | 130.6±0.5 cm^{3} |
#H bond acceptors: | 10 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 8 |
#Rule of 5 Violations: | 1 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 776.98 (Adapted Stein & Brown method) Melting Pt (deg C): 341.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-019 (Modified Grain method) Subcooled liquid VP: 1.39E-015 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): 3.514 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.275E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -19.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5509 Biowin2 (Non-Linear Model) : 0.0601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6568 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7949 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3923 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4814 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): 1.85E-013 Pa (1.39E-015 mm Hg) Log Koa (Koawin est ): 21.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+007 Octanol/air (Koa) model: 1.91E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.8793 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.08E+006 Log Koc: 6.034 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 = 1.448 (BCF = 28.04) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 1.94E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.671E+017 hours (2.78E+016 days) Half-Life from Model Lake : 7.277E+018 hours (3.032E+017 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 8.77e-006 1.53 1000 Water 8.54 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 0.144 3.89e+004 0 Persistence Time: 5.8e+003 hr