CYCLOHEXYL TOSYLATE C13H18O3S structure – Flashcards
Flashcard maker : Kolby Cobb
| Molecular Formula | C13H18O3S |
| Average mass | 254.345 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 382.1±11.0 °C at 760 mmHg |
| Flash Point | 184.9±19.3 °C |
| Molar Refractivity | 67.7±0.4 cm3 |
| Polarizability | 26.8±0.5 10-24cm3 |
| Surface Tension | 45.2±5.0 dyne/cm |
| Molar Volume | 212.4±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 382.1±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.6±3.0 kJ/mol |
| Flash Point: | 184.9±19.3 °C |
| Index of Refraction: | 1.550 |
| Molar Refractivity: | 67.7±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.36 |
| ACD/LogD (pH 5.5): | 3.12 |
| ACD/BCF (pH 5.5): | 138.73 |
| ACD/KOC (pH 5.5): | 1188.45 |
| ACD/LogD (pH 7.4): | 3.12 |
| ACD/BCF (pH 7.4): | 138.73 |
| ACD/KOC (pH 7.4): | 1188.45 |
| Polar Surface Area: | 52 Å2 |
| Polarizability: | 26.8±0.5 10-24cm3 |
| Surface Tension: | 45.2±5.0 dyne/cm |
| Molar Volume: | 212.4±5.0 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.14 (Adapted Stein & Brown method) Melting Pt (deg C): 120.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75E-006 (Modified Grain method) Subcooled liquid VP: 5.16E-005 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): 14.44 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -4.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6811 Biowin2 (Non-Linear Model) : 0.4935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5622 (weeks-months) Biowin4 (Primary Survey Model) : 3.4122 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1409 Biowin6 (MITI Non-Linear Model): 0.0485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4780 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): 0.00688 Pa (5.16E-005 mm Hg) Log Koa (Koawin est ): 7.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000436 Octanol/air (Koa) model: 2.04E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0155 Mackay model : 0.0337 Octanol/air (Koa) model: 0.00163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.3440 E-12 cm3/molecule-sec Half-Life = 1.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.408 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0246 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.043E+004 Log Koc: 4.018 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 = 2.176 (BCF = 150.1) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.62E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 578 hours (24.08 days) Half-Life from Model Lake : 6439 hours (268.3 days) Removal In Wastewater Treatment: Total removal: 19.81 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.49 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.744 24.8 1000 Water 17.1 900 1000 Soil 80 1.8e+003 1000 Sediment 2.18 8.1e+003 0 Persistence Time: 1.12e+003 hr
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