Tiabendazole C10H7N3S structure – Flashcards
Flashcard maker : Elizabeth Hill
Contents
| Molecular Formula | C10H7N3S |
| Average mass | 201.248 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 446.0±37.0 °C at 760 mmHg |
| Flash Point | 226.2±16.9 °C |
| Molar Refractivity | 57.7±0.3 cm3 |
| Polarizability | 22.9±0.5 10-24cm3 |
| Surface Tension | 71.1±3.0 dyne/cm |
| Molar Volume | 143.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 446.0±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 70.4±3.0 kJ/mol |
| Flash Point: | 226.2±16.9 °C |
| Index of Refraction: | 1.740 |
| Molar Refractivity: | 57.7±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.47 |
| ACD/LogD (pH 5.5): | 2.38 |
| ACD/BCF (pH 5.5): | 37.49 |
| ACD/KOC (pH 5.5): | 462.78 |
| ACD/LogD (pH 7.4): | 2.39 |
| ACD/BCF (pH 7.4): | 38.35 |
| ACD/KOC (pH 7.4): | 473.43 |
| Polar Surface Area: | 70 Å2 |
| Polarizability: | 22.9±0.5 10-24cm3 |
| Surface Tension: | 71.1±3.0 dyne/cm |
| Molar Volume: | 143.1±3.0 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) = 2.00 Log Kow (Exper. database match) = 2.47 Exper. Ref: Nielsen,LS et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.05 (Adapted Stein & Brown method) Melting Pt (deg C): 181.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-010 (Modified Grain method) MP (exp database): 300 deg C VP (exp database): 4.00E-09 mm Hg at 25 deg C Subcooled liquid VP: 2.1E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 339.2 log Kow used: 2.47 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L (25 deg C) Exper. Ref: WAUCHOPE,RD ET AL. (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 479.7 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: WAUCHOPE,RD ET AL. (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-011 atm-m3/mole Group Method: Incomplete Exper Database: 2.12E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.839E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (exp database) Log Kaw used: -9.062 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6522 Biowin2 (Non-Linear Model) : 0.5412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7567 (weeks ) Biowin4 (Primary Survey Model) : 3.5588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1657 Biowin6 (MITI Non-Linear Model): 0.0735 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 0.00028 Pa (2.1E-006 mm Hg) Log Koa (Koawin est ): 11.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.0836 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.279 Mackay model : 0.462 Octanol/air (Koa) model: 0.87 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9728 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2212 Log Koc: 3.345 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 = 1.202 (BCF = 15.92) log Kow used: 2.47 (expkow database) Volatilization from Water: Henry LC: 2.12E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.908E+007 hours (1.628E+006 days) Half-Life from Model Lake : 4.263E+008 hours (1.776E+007 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.0155 3.95 1000 Water 19.2 360 1000 Soil 80.7 720 1000 Sediment 0.127 3.24e+003 0 Persistence Time: 732 hr
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