4-Methylthio benzoic acid C8H8O2S structure – Flashcards
Flashcard maker : Ann Ricker
Contents
| Molecular Formula | C8H8O2S |
| Average mass | 168.213 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 319.0±25.0 °C at 760 mmHg |
| Flash Point | 146.7±23.2 °C |
| Molar Refractivity | 45.7±0.4 cm3 |
| Polarizability | 18.1±0.5 10-24cm3 |
| Surface Tension | 54.4±5.0 dyne/cm |
| Molar Volume | 131.3±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 319.0±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.2±3.0 kJ/mol |
| Flash Point: | 146.7±23.2 °C |
| Index of Refraction: | 1.613 |
| Molar Refractivity: | 45.7±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.74 |
| ACD/LogD (pH 5.5): | 1.49 |
| ACD/BCF (pH 5.5): | 4.05 |
| ACD/KOC (pH 5.5): | 42.11 |
| ACD/LogD (pH 7.4): | -0.10 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.07 |
| Polar Surface Area: | 63 Å2 |
| Polarizability: | 18.1±0.5 10-24cm3 |
| Surface Tension: | 54.4±5.0 dyne/cm |
| Molar Volume: | 131.3±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) = 2.48 Log Kow (Exper. database match) = 2.74 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.48 (Adapted Stein & Brown method) Melting Pt (deg C): 91.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-005 (Modified Grain method) MP (exp database): 193-196 deg C Subcooled liquid VP: 0.00112 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): 286.6 log Kow used: 2.74 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 230.84 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 : 3.16E-009 atm-m3/mole Group Method: 2.18E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.483E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (exp database) Log Kaw used: -6.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8443 Biowin2 (Non-Linear Model) : 0.9545 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9153 (weeks ) Biowin4 (Primary Survey Model) : 3.6128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6220 Biowin6 (MITI Non-Linear Model): 0.6490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6404 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.149 Pa (0.00112 mm Hg) Log Koa (Koawin est ): 9.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E-005 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000725 Mackay model : 0.0016 Octanol/air (Koa) model: 0.0771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2354 E-12 cm3/molecule-sec Half-Life = 1.715 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.35 Log Koc: 1.657 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: 2.74 (expkow database) Volatilization from Water: Henry LC: 2.18E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.483E+005 hours (1.451E+004 days) Half-Life from Model Lake : 3.8E+006 hours (1.583E+005 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.0385 41.2 1000 Water 17.7 360 1000 Soil 82.1 720 1000 Sediment 0.185 3.24e+003 0 Persistence Time: 758 hr
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