Sulfolene C4H6O2S structure – Flashcards
Flashcard maker : Kelly Fisher
Contents
| Molecular Formula | C4H6O2S |
| Average mass | 118.154 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 299.2±29.0 °C at 760 mmHg |
| Flash Point | 188.4±16.9 °C |
| Molar Refractivity | 27.2±0.4 cm3 |
| Polarizability | 10.8±0.5 10-24cm3 |
| Surface Tension | 41.0±3.0 dyne/cm |
| Molar Volume | 88.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 299.2±29.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.8±3.0 kJ/mol |
| Flash Point: | 188.4±16.9 °C |
| Index of Refraction: | 1.527 |
| Molar Refractivity: | 27.2±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.87 |
| ACD/LogD (pH 5.5): | -0.71 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 9.83 |
| ACD/LogD (pH 7.4): | -0.71 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 9.83 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 10.8±0.5 10-24cm3 |
| Surface Tension: | 41.0±3.0 dyne/cm |
| Molar Volume: | 88.6±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) = -0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.11 (Adapted Stein & Brown method) Melting Pt (deg C): 17.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.133 (Modified Grain method) MP (exp database): 64.5 deg C Subcooled liquid VP: 0.313 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): 2.473e+005 log Kow used: -0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4648e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.361E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.45 (KowWin est) Log Kaw used: -3.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6913 Biowin2 (Non-Linear Model) : 0.7910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9381 (weeks ) Biowin4 (Primary Survey Model) : 3.6773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4125 Biowin6 (MITI Non-Linear Model): 0.4121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4490 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): 41.7 Pa (0.313 mm Hg) Log Koa (Koawin est ): 3.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.19E-008 Octanol/air (Koa) model: 4.99E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.6E-006 Mackay model : 5.75E-006 Octanol/air (Koa) model: 3.99E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.7251 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.953 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 4.17E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.59 Log Koc: 1.334 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: -0.45 (estimated) Volatilization from Water: Henry LC: 4.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 150.1 hours (6.256 days) Half-Life from Model Lake : 1729 hours (72.05 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.167 1.02 1000 Water 48.7 360 1000 Soil 51.1 720 1000 Sediment 0.0893 3.24e+003 0 Persistence Time: 326 hr
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