Tioconazole C16H13Cl3N2OS structure – Flashcards
Flashcard maker : Kevin Stewart
Contents
| Molecular Formula | C16H13Cl3N2OS |
| Average mass | 387.711 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 534.5±50.0 °C at 760 mmHg |
| Flash Point | 277.0±30.1 °C |
| Molar Refractivity | 98.6±0.5 cm3 |
| Polarizability | 39.1±0.5 10-24cm3 |
| Surface Tension | 50.4±7.0 dyne/cm |
| Molar Volume | 269.1±7.0 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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 534.5±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 78.0±3.0 kJ/mol |
| Flash Point: | 277.0±30.1 °C |
| Index of Refraction: | 1.654 |
| Molar Refractivity: | 98.6±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.05 |
| ACD/LogD (pH 5.5): | 4.18 |
| ACD/BCF (pH 5.5): | 467.65 |
| ACD/KOC (pH 5.5): | 1320.24 |
| ACD/LogD (pH 7.4): | 5.28 |
| ACD/BCF (pH 7.4): | 5837.38 |
| ACD/KOC (pH 7.4): | 16479.54 |
| Polar Surface Area: | 55 Å2 |
| Polarizability: | 39.1±0.5 10-24cm3 |
| Surface Tension: | 50.4±7.0 dyne/cm |
| Molar Volume: | 269.1±7.0 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.34 (Adapted Stein & Brown method) Melting Pt (deg C): 209.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-010 (Modified Grain method) Subcooled liquid VP: 4.04E-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): 0.08454 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.685E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -7.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3317 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7139 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7826 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3716 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3397 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): 5.39E-006 Pa (4.04E-008 mm Hg) Log Koa (Koawin est ): 12.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.557 Octanol/air (Koa) model: 0.904 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.4772 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.960 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.054E+004 Log Koc: 4.313 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 = 3.479 (BCF = 3013) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 1.79E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.44E+005 hours (2.684E+004 days) Half-Life from Model Lake : 7.026E+006 hours (2.928E+005 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.0161 3.92 1000 Water 2.67 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 32.1 3.89e+004 0 Persistence Time: 7.96e+003 hr
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