4-Ethylbenzenesulfonic acid C8H10O3S structure – Flashcards
Flashcard maker : Marta Browning
Molecular Formula | C8H10O3S |
Average mass | 186.228 Da |
Density | 1.3±0.1 g/cm3 |
Boiling Point | |
Flash Point | |
Molar Refractivity | 46.4±0.4 cm3 |
Polarizability | 18.4±0.5 10-24cm3 |
Surface Tension | 46.5±3.0 dyne/cm |
Molar Volume | 145.0±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: | 1.3±0.1 g/cm3 |
Boiling Point: | |
Vapour Pressure: | |
Enthalpy of Vaporization: | |
Flash Point: | |
Index of Refraction: | 1.552 |
Molar Refractivity: | 46.4±0.4 cm3 |
#H bond acceptors: | 3 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 1.46 |
ACD/LogD (pH 5.5): | -3.07 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 1.00 |
ACD/LogD (pH 7.4): | -3.08 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 1.00 |
Polar Surface Area: | 63 Å2 |
Polarizability: | 18.4±0.5 10-24cm3 |
Surface Tension: | 46.5±3.0 dyne/cm |
Molar Volume: | 145.0±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) = -0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.82 (Adapted Stein & Brown method) Melting Pt (deg C): 110.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method) Subcooled liquid VP: 7.84E-006 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): 6.583e+004 log Kow used: -0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.243E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.13 (KowWin est) Log Kaw used: -6.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4898 Biowin2 (Non-Linear Model) : 0.4783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8550 (weeks ) Biowin4 (Primary Survey Model) : 3.5321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1578 Biowin6 (MITI Non-Linear Model): 0.1422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1238 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): 0.00105 Pa (7.84E-006 mm Hg) Log Koa (Koawin est ): 6.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00287 Octanol/air (Koa) model: 1.21E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0939 Mackay model : 0.187 Octanol/air (Koa) model: 9.64E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2771 E-12 cm3/molecule-sec Half-Life = 4.697 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 56.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.95 Log Koc: 1.568 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 = 0.500 (BCF = 3.162) log Kow used: -0.13 (estimated) Volatilization from Water: Henry LC: 3.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.165E+005 hours (9022 days) Half-Life from Model Lake : 2.362E+006 hours (9.843E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0948 113 1000 Water 38.7 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 576 hr
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