benzthiazide C15H14ClN3O4S3 structure – Flashcards
Flashcard maker : Will Walter
Contents
| Molecular Formula | C15H14ClN3O4S3 |
| Average mass | 431.937 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 697.3±65.0 °C at 760 mmHg |
| Flash Point | 375.5±34.3 °C |
| Molar Refractivity | 104.0±0.5 cm3 |
| Polarizability | 41.2±0.5 10-24cm3 |
| Surface Tension | 72.6±7.0 dyne/cm |
| Molar Volume | 259.1±7.0 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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 697.3±65.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 102.1±3.0 kJ/mol |
| Flash Point: | 375.5±34.3 °C |
| Index of Refraction: | 1.735 |
| Molar Refractivity: | 104.0±0.5 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.25 |
| ACD/LogD (pH 5.5): | 1.87 |
| ACD/BCF (pH 5.5): | 14.60 |
| ACD/KOC (pH 5.5): | 220.17 |
| ACD/LogD (pH 7.4): | 0.68 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 14.09 |
| Polar Surface Area: | 161 Å2 |
| Polarizability: | 41.2±0.5 10-24cm3 |
| Surface Tension: | 72.6±7.0 dyne/cm |
| Molar Volume: | 259.1±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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.83 (Adapted Stein & Brown method) Melting Pt (deg C): 294.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-016 (Modified Grain method) Subcooled liquid VP: 7.38E-013 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): 2.155 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.933E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -12.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2538 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9251 (months ) Biowin4 (Primary Survey Model) : 2.9557 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6731 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2752 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): 9.84E-011 Pa (7.38E-013 mm Hg) Log Koa (Koawin est ): 14.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E+004 Octanol/air (Koa) model: 220 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 = 24.1627 E-12 cm3/molecule-sec Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.312 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.46E+004 Log Koc: 4.391 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 = 1.015 (BCF = 10.36) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 4.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.628E+011 hours (1.095E+010 days) Half-Life from Model Lake : 2.867E+012 hours (1.195E+011 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.0576 10.6 1000 Water 19.6 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 1.9e+003 hr
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