1,2-Ethanedithiol C2H6S2 structure – Flashcards
Flashcard maker : Alexander Rose
Contents
| Molecular Formula | C2H6S2 |
| Average mass | 94.199 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 144.3±13.0 °C at 760 mmHg |
| Flash Point | 44.4±0.0 °C |
| Molar Refractivity | 27.1±0.3 cm3 |
| Polarizability | 10.7±0.5 10-24cm3 |
| Surface Tension | 33.4±3.0 dyne/cm |
| Molar Volume | 89.6±3.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 144.3±13.0 °C at 760 mmHg |
| Vapour Pressure: | 6.5±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.9±0.0 kJ/mol |
| Flash Point: | 44.4±0.0 °C |
| Index of Refraction: | 1.517 |
| Molar Refractivity: | 27.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.31 |
| ACD/LogD (pH 5.5): | 1.41 |
| ACD/BCF (pH 5.5): | 6.89 |
| ACD/KOC (pH 5.5): | 138.58 |
| ACD/LogD (pH 7.4): | 1.40 |
| ACD/BCF (pH 7.4): | 6.82 |
| ACD/KOC (pH 7.4): | 137.13 |
| Polar Surface Area: | 78 Å2 |
| Polarizability: | 10.7±0.5 10-24cm3 |
| Surface Tension: | 33.4±3.0 dyne/cm |
| Molar Volume: | 89.6±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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 141.17 (Adapted Stein & Brown method) Melting Pt (deg C): -59.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83 (Mean VP of Antoine & Grain methods) MP (exp database): -41.2 deg C BP (exp database): 146 deg C VP (exp database): 5.61E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.122e+004 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2370.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-004 atm-m3/mole Group Method: 2.03E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.335E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -2.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7027 Biowin2 (Non-Linear Model) : 0.8417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9910 (weeks ) Biowin4 (Primary Survey Model) : 3.7118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5308 Biowin6 (MITI Non-Linear Model): 0.6605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8881 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 748 Pa (5.61 mm Hg) Log Koa (Koawin est ): 3.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.01E-009 Octanol/air (Koa) model: 7.93E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.45E-007 Mackay model : 3.21E-007 Octanol/air (Koa) model: 6.34E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9216 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.33E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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 = 0.232 (BCF = 1.708) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 2.03E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 28.98 hours (1.208 days) Half-Life from Model Lake : 397.5 hours (16.56 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 1.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.538 3.1 1000 Water 42.6 360 1000 Soil 56.8 720 1000 Sediment 0.09 3.24e+003 0 Persistence Time: 328 hr
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