Thioglycolic acid C2H4O2S structure – Flashcards
Flashcard maker : Jennifer Hawkins
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
| Molecular Formula | C2H4O2S |
| Average mass | 92.117 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 225.5±0.0 °C at 760 mmHg |
| Flash Point | 99.8±22.6 °C |
| Molar Refractivity | 20.8±0.3 cm3 |
| Polarizability | 8.2±0.5 10-24cm3 |
| Surface Tension | 48.6±3.0 dyne/cm |
| Molar Volume | 70.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 225.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.9±6.0 kJ/mol |
| Flash Point: | 99.8±22.6 °C |
| Index of Refraction: | 1.503 |
| Molar Refractivity: | 20.8±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.09 |
| ACD/LogD (pH 5.5): | -1.91 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -3.35 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 76 Å2 |
| Polarizability: | 8.2±0.5 10-24cm3 |
| Surface Tension: | 48.6±3.0 dyne/cm |
| Molar Volume: | 70.2±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) = 0.03 Log Kow (Exper. database match) = 0.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 197.19 (Adapted Stein & Brown method) Melting Pt (deg C): 18.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.415 (Mean VP of Antoine & Grain methods) MP (exp database): -16.5 deg C BP (exp database): 123 @ 29 mm Hg deg C VP (exp database): 8.68E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.558e+005 log Kow used: 0.09 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.952e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.966E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (exp database) Log Kaw used: -6.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7764 Biowin2 (Non-Linear Model) : 0.9124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3602 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1004 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6687 Biowin6 (MITI Non-Linear Model): 0.8070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0488 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): 11.6 Pa (0.0868 mm Hg) Log Koa (Koawin est ): 6.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E-007 Octanol/air (Koa) model: 3.81E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.36E-006 Mackay model : 2.07E-005 Octanol/air (Koa) model: 3.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.4839 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.335 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.201 Log Koc: 0.079 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: 0.09 (expkow database) Volatilization from Water: Henry LC: 1.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+004 hours (1207 days) Half-Life from Model Lake : 3.161E+005 hours (1.317E+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 0.443 6.67 1000 Water 37.1 208 1000 Soil 62.4 416 1000 Sediment 0.0649 1.87e+003 0 Persistence Time: 317 hr
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