Diallyl trisulfide C6H10S3 structure – Flashcards
Flashcard maker : Ben Russell
Contents
| Molecular Formula | C6H10S3 |
| Average mass | 178.339 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 229.5±43.0 °C at 760 mmHg |
| Flash Point | 87.8±25.2 °C |
| Molar Refractivity | 53.3±0.3 cm3 |
| Polarizability | 21.1±0.5 10-24cm3 |
| Surface Tension | 39.7±3.0 dyne/cm |
| Molar Volume | 159.7±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 229.5±43.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.7±3.0 kJ/mol |
| Flash Point: | 87.8±25.2 °C |
| Index of Refraction: | 1.582 |
| Molar Refractivity: | 53.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.59 |
| ACD/LogD (pH 5.5): | 3.85 |
| ACD/BCF (pH 5.5): | 492.45 |
| ACD/KOC (pH 5.5): | 2943.02 |
| ACD/LogD (pH 7.4): | 3.85 |
| ACD/BCF (pH 7.4): | 492.45 |
| ACD/KOC (pH 7.4): | 2943.02 |
| Polar Surface Area: | 76 Å2 |
| Polarizability: | 21.1±0.5 10-24cm3 |
| Surface Tension: | 39.7±3.0 dyne/cm |
| Molar Volume: | 159.7±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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 251.13 (Adapted Stein & Brown method) Melting Pt (deg C): 8.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0256 (Mean VP of Antoine & Grain methods) BP (exp database): 112-22 @ 16 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 50.65 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.886 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.186E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -0.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6626 Biowin2 (Non-Linear Model) : 0.6169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8051 (weeks ) Biowin4 (Primary Survey Model) : 3.5905 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3176 Biowin6 (MITI Non-Linear Model): 0.1691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4469 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7819 BioHC Half-Life (days) : 6.0525 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.35 Pa (0.0251 mm Hg) Log Koa (Koawin est ): 4.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-007 Octanol/air (Koa) model: 6.75E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.24E-005 Mackay model : 7.17E-005 Octanol/air (Koa) model: 5.4E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 517.1704 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.891 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 5.2E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.6 Log Koc: 2.971 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 = 2.045 (BCF = 110.9) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 0.00323 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.605 hours Half-Life from Model Lake : 129.5 hours (5.395 days) Removal In Wastewater Treatment: Total removal: 60.55 percent Total biodegradation: 0.11 percent Total sludge adsorption: 10.71 percent Total to Air: 49.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.123 0.476 1000 Water 20.1 360 1000 Soil 78.7 720 1000 Sediment 1.01 3.24e+003 0 Persistence Time: 317 hr
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