UNII:QI84S5GN0K C5H10OS structure – Flashcards
Flashcard maker : John Smith
Contents
| Molecular Formula | C5H10OS |
| Average mass | 118.197 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 157.5±23.0 °C at 760 mmHg |
| Flash Point | 49.1±22.6 °C |
| Molar Refractivity | 33.1±0.3 cm3 |
| Polarizability | 13.1±0.5 10-24cm3 |
| Surface Tension | 29.3±3.0 dyne/cm |
| Molar Volume | 122.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 157.5±23.0 °C at 760 mmHg |
| Vapour Pressure: | 2.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.4±3.0 kJ/mol |
| Flash Point: | 49.1±22.6 °C |
| Index of Refraction: | 1.452 |
| Molar Refractivity: | 33.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.20 |
| ACD/LogD (pH 5.5): | 1.23 |
| ACD/BCF (pH 5.5): | 5.07 |
| ACD/KOC (pH 5.5): | 111.25 |
| ACD/LogD (pH 7.4): | 1.18 |
| ACD/BCF (pH 7.4): | 4.55 |
| ACD/KOC (pH 7.4): | 99.68 |
| Polar Surface Area: | 56 Å2 |
| Polarizability: | 13.1±0.5 10-24cm3 |
| Surface Tension: | 29.3±3.0 dyne/cm |
| Molar Volume: | 122.6±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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 160.65 (Adapted Stein & Brown method) Melting Pt (deg C): -37.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.026e+004 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19196 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.254E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -3.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6981 Biowin2 (Non-Linear Model) : 0.7063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9155 (weeks ) Biowin4 (Primary Survey Model) : 3.6550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4778 Biowin6 (MITI Non-Linear Model): 0.5782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1452 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): 296 Pa (2.22 mm Hg) Log Koa (Koawin est ): 4.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-008 Octanol/air (Koa) model: 8.07E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.66E-007 Mackay model : 8.11E-007 Octanol/air (Koa) model: 6.46E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.3712 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.88E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.67 Log Koc: 1.067 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: 0.62 (estimated) Volatilization from Water: Henry LC: 3.1E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 206.4 hours (8.601 days) Half-Life from Model Lake : 2343 hours (97.63 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.741 5.1 1000 Water 46.5 360 1000 Soil 52.7 720 1000 Sediment 0.0883 3.24e+003 0 Persistence Time: 339 hr
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