1,3-Propanedithiol C3H8S2 structure – Flashcards
Flashcard maker : Lesly Lloyd
Contents
| Molecular Formula | C3H8S2 |
| Average mass | 108.226 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 170.4±13.0 °C at 760 mmHg |
| Flash Point | 58.9±0.0 °C |
| Molar Refractivity | 31.7±0.3 cm3 |
| Polarizability | 12.6±0.5 10-24cm3 |
| Surface Tension | 33.4±3.0 dyne/cm |
| Molar Volume | 106.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 170.4±13.0 °C at 760 mmHg |
| Vapour Pressure: | 2.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.0±3.0 kJ/mol |
| Flash Point: | 58.9±0.0 °C |
| Index of Refraction: | 1.510 |
| Molar Refractivity: | 31.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.70 |
| ACD/LogD (pH 5.5): | 1.67 |
| ACD/BCF (pH 5.5): | 10.98 |
| ACD/KOC (pH 5.5): | 193.42 |
| ACD/LogD (pH 7.4): | 1.67 |
| ACD/BCF (pH 7.4): | 10.94 |
| ACD/KOC (pH 7.4): | 192.76 |
| Polar Surface Area: | 78 Å2 |
| Polarizability: | 12.6±0.5 10-24cm3 |
| Surface Tension: | 33.4±3.0 dyne/cm |
| Molar Volume: | 106.2±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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 163.14 (Adapted Stein & Brown method) Melting Pt (deg C): -47.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36 (Mean VP of Antoine & Grain methods) MP (exp database): -79 deg C BP (exp database): 172.9 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3880 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 790.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-004 atm-m3/mole Group Method: 2.87E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.991E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -2.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6960 Biowin2 (Non-Linear Model) : 0.8134 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9600 (weeks ) Biowin4 (Primary Survey Model) : 3.6916 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5384 Biowin6 (MITI Non-Linear Model): 0.6660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9141 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): 165 Pa (1.24 mm Hg) Log Koa (Koawin est ): 3.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E-008 Octanol/air (Koa) model: 1.85E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.55E-007 Mackay model : 1.45E-006 Octanol/air (Koa) model: 1.48E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.3346 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.522 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 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 = 0.611 (BCF = 4.08) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 2.87E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 22.28 hours Half-Life from Model Lake : 330.3 hours (13.76 days) Removal In Wastewater Treatment: Total removal: 3.57 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 1.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.492 3.04 1000 Water 35.9 360 1000 Soil 63.5 720 1000 Sediment 0.0967 3.24e+003 0 Persistence Time: 353 hr
Click to predict properties on the Chemicalize site
