Allicin C6H10OS2 structure – Flashcards
Flashcard maker : Claire Forth
Contents
| Molecular Formula | C6H10OS2 |
| Average mass | 162.273 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 248.6±43.0 °C at 760 mmHg |
| Flash Point | 104.2±28.2 °C |
| Molar Refractivity | 46.2±0.3 cm3 |
| Polarizability | 18.3±0.5 10-24cm3 |
| Surface Tension | 47.3±3.0 dyne/cm |
| Molar Volume | 141.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Spectroscopy
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 248.6±43.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.6±3.0 kJ/mol |
| Flash Point: | 104.2±28.2 °C |
| Index of Refraction: | 1.567 |
| Molar Refractivity: | 46.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.19 |
| ACD/LogD (pH 5.5): | 1.37 |
| ACD/BCF (pH 5.5): | 6.43 |
| ACD/KOC (pH 5.5): | 131.83 |
| ACD/LogD (pH 7.4): | 1.37 |
| ACD/BCF (pH 7.4): | 6.43 |
| ACD/KOC (pH 7.4): | 131.83 |
| Polar Surface Area: | 62 Å2 |
| Polarizability: | 18.3±0.5 10-24cm3 |
| Surface Tension: | 47.3±3.0 dyne/cm |
| Molar Volume: | 141.2±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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.21 (Adapted Stein & Brown method) Melting Pt (deg C): 27.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0135 (Modified Grain method) Subcooled liquid VP: 0.0142 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): 1693 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.4e+004 mg/L (10 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58216 mg/L Wat Sol (Exper. database match) = 24000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.703E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6703 Biowin2 (Non-Linear Model) : 0.6692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8406 (weeks ) Biowin4 (Primary Survey Model) : 3.6136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3654 Biowin6 (MITI Non-Linear Model): 0.2444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4469 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): 1.89 Pa (0.0142 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-005 Mackay model : 0.000127 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.1704 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.358 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): 9.2E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103.3 Log Koc: 2.014 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 = 0.739 (BCF = 5.487) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.7E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 439.4 hours (18.31 days) Half-Life from Model Lake : 4900 hours (204.2 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.101 0.816 1000 Water 33.7 360 1000 Soil 66.1 720 1000 Sediment 0.104 3.24e+003 0 Persistence Time: 401 hr
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