Propargyl benzenesulfonate C9H8O3S structure – Flashcards
Flashcard maker : Darren Farr
Contents
| Molecular Formula | C9H8O3S |
| Average mass | 196.223 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 327.8±0.0 °C at 760 mmHg |
| Flash Point | 100.6±0.0 °C |
| Molar Refractivity | 49.0±0.4 cm3 |
| Polarizability | 19.4±0.5 10-24cm3 |
| Surface Tension | 46.6±3.0 dyne/cm |
| Molar Volume | 154.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental 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: | 327.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.7±3.0 kJ/mol |
| Flash Point: | 100.6±0.0 °C |
| Index of Refraction: | 1.548 |
| Molar Refractivity: | 49.0±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.22 |
| ACD/LogD (pH 5.5): | 1.59 |
| ACD/BCF (pH 5.5): | 9.52 |
| ACD/KOC (pH 5.5): | 174.69 |
| ACD/LogD (pH 7.4): | 1.59 |
| ACD/BCF (pH 7.4): | 9.52 |
| ACD/KOC (pH 7.4): | 174.69 |
| Polar Surface Area: | 52 Å2 |
| Polarizability: | 19.4±0.5 10-24cm3 |
| Surface Tension: | 46.6±3.0 dyne/cm |
| Molar Volume: | 154.4±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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.43 (Adapted Stein & Brown method) Melting Pt (deg C): 94.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000163 (Modified Grain method) Subcooled liquid VP: 0.00077 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): 4964 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 598.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.478E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -5.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7822 Biowin2 (Non-Linear Model) : 0.8830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7876 (weeks ) Biowin4 (Primary Survey Model) : 3.5695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2189 Biowin6 (MITI Non-Linear Model): 0.1082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6031 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): 0.103 Pa (0.00077 mm Hg) Log Koa (Koawin est ): 6.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E-005 Octanol/air (Koa) model: 4.6E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00105 Mackay model : 0.00233 Octanol/air (Koa) model: 3.68E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0707 E-12 cm3/molecule-sec Half-Life = 1.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.903 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1005 Log Koc: 3.002 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 = 0.170 (BCF = 1.478) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 1.76E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4661 hours (194.2 days) Half-Life from Model Lake : 5.097E+004 hours (2124 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.7 31.7 1000 Water 38.4 360 1000 Soil 59.8 720 1000 Sediment 0.0793 3.24e+003 0 Persistence Time: 446 hr
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