dodecanthiol C12H26S structure – Flashcards
Flashcard maker : Darren Farr
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Solubility:
- Appearance:
- Stability:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
| Molecular Formula | C12H26S |
| Average mass | 202.400 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 275.3±3.0 °C at 760 mmHg |
| Flash Point | 87.8±0.0 °C |
| Molar Refractivity | 65.5±0.3 cm3 |
| Polarizability | 26.0±0.5 10-24cm3 |
| Surface Tension | 29.6±3.0 dyne/cm |
| Molar Volume | 240.7±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 275.3±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.3±3.0 kJ/mol |
| Flash Point: | 87.8±0.0 °C |
| Index of Refraction: | 1.457 |
| Molar Refractivity: | 65.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 10 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.56 |
| ACD/LogD (pH 5.5): | 6.20 |
| ACD/BCF (pH 5.5): | 30306.81 |
| ACD/KOC (pH 5.5): | 56165.52 |
| ACD/LogD (pH 7.4): | 6.20 |
| ACD/BCF (pH 7.4): | 30282.73 |
| ACD/KOC (pH 7.4): | 56120.89 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 26.0±0.5 10-24cm3 |
| Surface Tension: | 29.6±3.0 dyne/cm |
| Molar Volume: | 240.7±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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.39 (Adapted Stein & Brown method) Melting Pt (deg C): 15.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00741 (Mean VP of Antoine & Grain methods) MP (exp database): -8 deg C BP (exp database): 274 deg C VP (exp database): 8.53E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2251 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.087048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-002 atm-m3/mole Group Method: 9.30E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.767E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: 0.382 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7596 Biowin2 (Non-Linear Model) : 0.8785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0502 (weeks ) Biowin4 (Primary Survey Model) : 3.8248 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6540 Biowin6 (MITI Non-Linear Model): 0.8063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7247 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): 1.14 Pa (0.00853 mm Hg) Log Koa (Koawin est ): 5.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-006 Octanol/air (Koa) model: 1.54E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.53E-005 Mackay model : 0.000211 Octanol/air (Koa) model: 1.23E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4943 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.082E+004 Log Koc: 4.034 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 = 2.557 (BCF = 360.8) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 0.093 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.461 hours Half-Life from Model Lake : 135.2 hours (5.634 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.57 percent Total biodegradation: 0.46 percent Total sludge adsorption: 74.63 percent Total to Air: 21.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.291 4.62 1000 Water 6.04 360 1000 Soil 38.5 720 1000 Sediment 55.2 3.24e+003 0 Persistence Time: 876 hr
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