THIORIDAZINE C21H26N2S2 structure – Flashcards
Flashcard maker : Ken Ericksen
Contents
| Molecular Formula | C21H26N2S2 |
| Average mass | 370.574 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 515.7±50.0 °C at 760 mmHg |
| Flash Point | 265.7±30.1 °C |
| Molar Refractivity | 112.8±0.4 cm3 |
| Polarizability | 44.7±0.5 10-24cm3 |
| Surface Tension | 58.7±5.0 dyne/cm |
| Molar Volume | 299.6±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 515.7±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 78.8±3.0 kJ/mol |
| Flash Point: | 265.7±30.1 °C |
| Index of Refraction: | 1.677 |
| Molar Refractivity: | 112.8±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.13 |
| ACD/LogD (pH 5.5): | 3.02 |
| ACD/BCF (pH 5.5): | 21.12 |
| ACD/KOC (pH 5.5): | 41.19 |
| ACD/LogD (pH 7.4): | 3.69 |
| ACD/BCF (pH 7.4): | 99.57 |
| ACD/KOC (pH 7.4): | 194.19 |
| Polar Surface Area: | 57 Å2 |
| Polarizability: | 44.7±0.5 10-24cm3 |
| Surface Tension: | 58.7±5.0 dyne/cm |
| Molar Volume: | 299.6±5.0 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) = 6.45 Log Kow (Exper. database match) = 5.90 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.89 (Adapted Stein & Brown method) Melting Pt (deg C): 201.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-008 (Modified Grain method) MP (exp database): 73 deg C BP (exp database): 230 @ 0.02 mm Hg deg C Subcooled liquid VP: 1.05E-007 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): 0.03361 log Kow used: 5.90 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.353E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (exp database) Log Kaw used: -9.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1606 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8706 (months ) Biowin4 (Primary Survey Model) : 2.7371 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3115 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5294 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (Koawin est ): 15.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: 318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.6416 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.869 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.372E+005 Log Koc: 5.868 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 = 3.843 (BCF = 6966) log Kow used: 5.90 (expkow database) Volatilization from Water: Henry LC: 1.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.514E+007 hours (3.131E+006 days) Half-Life from Model Lake : 8.197E+008 hours (3.415E+007 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 5.78e-005 0.796 1000 Water 2.66 1.44e+003 1000 Soil 52 2.88e+003 1000 Sediment 45.4 1.3e+004 0 Persistence Time: 5.04e+003 hr
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