Sulfaclozine C10H9ClN4O2S structure – Flashcards
Flashcard maker : Marta Browning
| Molecular Formula | C10H9ClN4O2S |
| Average mass | 284.722 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 495.7±55.0 °C at 760 mmHg |
| Flash Point | 253.6±31.5 °C |
| Molar Refractivity | 68.0±0.4 cm3 |
| Polarizability | 26.9±0.5 10-24cm3 |
| Surface Tension | 83.4±3.0 dyne/cm |
| Molar Volume | 179.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 495.7±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 76.3±3.0 kJ/mol |
| Flash Point: | 253.6±31.5 °C |
| Index of Refraction: | 1.683 |
| Molar Refractivity: | 68.0±0.4 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.33 |
| ACD/LogD (pH 5.5): | 0.56 |
| ACD/BCF (pH 5.5): | 1.08 |
| ACD/KOC (pH 5.5): | 23.52 |
| ACD/LogD (pH 7.4): | -0.63 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.49 |
| Polar Surface Area: | 106 Å2 |
| Polarizability: | 26.9±0.5 10-24cm3 |
| Surface Tension: | 83.4±3.0 dyne/cm |
| Molar Volume: | 179.2±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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.69 (Adapted Stein & Brown method) Melting Pt (deg C): 187.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-008 (Modified Grain method) Subcooled liquid VP: 5.94E-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): 8235 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 945.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.368E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -10.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1958 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2284 (months ) Biowin4 (Primary Survey Model) : 3.1632 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2371 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4166 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): 7.92E-005 Pa (5.94E-007 mm Hg) Log Koa (Koawin est ): 10.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0379 Octanol/air (Koa) model: 0.00586 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.578 Mackay model : 0.752 Octanol/air (Koa) model: 0.319 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.5541 E-12 cm3/molecule-sec Half-Life = 0.403 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 306 Log Koc: 2.486 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: 0.31 (estimated) Volatilization from Water: Henry LC: 2.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.727E+008 hours (1.97E+007 days) Half-Life from Model Lake : 5.157E+009 hours (2.149E+008 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 6.86e-005 9.67 1000 Water 48 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.2e+003 hr
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