Tinidazole C8H13N3O4S structure – Flashcards
Flashcard maker : Brad Bledsoe
Contents
| Molecular Formula | C8H13N3O4S |
| Average mass | 247.271 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 528.4±30.0 °C at 760 mmHg |
| Flash Point | 273.4±24.6 °C |
| Molar Refractivity | 58.9±0.5 cm3 |
| Polarizability | 23.4±0.5 10-24cm3 |
| Surface Tension | 57.1±7.0 dyne/cm |
| Molar Volume | 172.4±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 528.4±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 77.3±3.0 kJ/mol |
| Flash Point: | 273.4±24.6 °C |
| Index of Refraction: | 1.599 |
| Molar Refractivity: | 58.9±0.5 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.27 |
| ACD/LogD (pH 5.5): | -0.38 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 14.79 |
| ACD/LogD (pH 7.4): | -0.38 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 14.80 |
| Polar Surface Area: | 106 Å2 |
| Polarizability: | 23.4±0.5 10-24cm3 |
| Surface Tension: | 57.1±7.0 dyne/cm |
| Molar Volume: | 172.4±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) = 0.01 Log Kow (Exper. database match) = -0.35 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.26 (Adapted Stein & Brown method) Melting Pt (deg C): 174.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-007 (Modified Grain method) MP (exp database): 127-128 deg C Subcooled liquid VP: 2.82E-006 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): 1.986e+004 log Kow used: -0.35 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.423E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.35 (exp database) Log Kaw used: -8.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3795 Biowin2 (Non-Linear Model) : 0.0806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4083 (weeks-months) Biowin4 (Primary Survey Model) : 3.3141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0127 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1532 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): 0.000376 Pa (2.82E-006 mm Hg) Log Koa (Koawin est ): 8.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00798 Octanol/air (Koa) model: 5.15E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.224 Mackay model : 0.39 Octanol/air (Koa) model: 0.0041 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.5541 E-12 cm3/molecule-sec Half-Life = 0.496 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.955 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.45 Log Koc: 1.952 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 = 0.500 (BCF = 3.162) log Kow used: -0.35 (expkow database) Volatilization from Water: Henry LC: 5.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.767E+007 hours (7.363E+005 days) Half-Life from Model Lake : 1.928E+008 hours (8.032E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000807 11.9 1000 Water 46.2 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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