Methanethiol CH4S structure – Flashcards
Flashcard maker : Charles Clay
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | CH4S |
| Average mass | 48.107 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | -1.4±3.0 °C at 760 mmHg |
| Flash Point | -49.0±19.5 °C |
| Molar Refractivity | 14.6±0.3 cm3 |
| Polarizability | 5.8±0.5 10-24cm3 |
| Surface Tension | 19.3±3.0 dyne/cm |
| Molar Volume | 59.1±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | -1.4±3.0 °C at 760 mmHg |
| Vapour Pressure: | 1901.1±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 23.8±3.0 kJ/mol |
| Flash Point: | -49.0±19.5 °C |
| Index of Refraction: | 1.408 |
| Molar Refractivity: | 14.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.72 |
| ACD/LogD (pH 5.5): | 0.99 |
| ACD/BCF (pH 5.5): | 3.33 |
| ACD/KOC (pH 5.5): | 82.25 |
| ACD/LogD (pH 7.4): | 0.99 |
| ACD/BCF (pH 7.4): | 3.32 |
| ACD/KOC (pH 7.4): | 82.08 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 5.8±0.5 10-24cm3 |
| Surface Tension: | 19.3±3.0 dyne/cm |
| Molar Volume: | 59.1±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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 32.01 (Adapted Stein & Brown method) Melting Pt (deg C): -115.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -123 deg C BP (exp database): 5.9 deg C VP (exp database): 1.51E+03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.918e+004 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.54e+004 mg/L (25 deg C) Exper. Ref: HINE,J & MOOKERJEE,PK (1975) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16708 mg/L Wat Sol (Exper. database match) = 15400.00 Exper. Ref: HINE,J & MOOKERJEE,PK (1975) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-003 atm-m3/mole Group Method: 2.81E-003 atm-m3/mole Exper Database: 3.12E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.648E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -0.894 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7246 Biowin2 (Non-Linear Model) : 0.9110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0929 (weeks ) Biowin4 (Primary Survey Model) : 3.7783 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5694 Biowin6 (MITI Non-Linear Model): 0.7607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 2.01E+005 Pa (1.51E+003 mm Hg) Log Koa (Koawin est ): 1.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E-011 Octanol/air (Koa) model: 1.16E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.38E-010 Mackay model : 1.19E-009 Octanol/air (Koa) model: 9.27E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5608 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.65E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.3 Log Koc: 1.155 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: 0.78 (estimated) Volatilization from Water: Henry LC: 0.00312 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.8379 hours (50.27 min) Half-Life from Model Lake : 67.29 hours (2.804 days) Removal In Wastewater Treatment: Total removal: 55.94 percent Total biodegradation: 0.05 percent Total sludge adsorption: 0.94 percent Total to Air: 54.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.81 7.8 1000 Water 78.4 360 1000 Soil 11.6 720 1000 Sediment 0.152 3.24e+003 0 Persistence Time: 82.6 hr
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