1,3-Bis(2-chloroethylthio)propane C7H14Cl2S2 structure – Flashcards
Flashcard maker : Briley Leonard
| Molecular Formula | C7H14Cl2S2 |
| Average mass | 233.222 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 339.9±27.0 °C at 760 mmHg |
| Flash Point | 150.6±20.9 °C |
| Molar Refractivity | 60.2±0.3 cm3 |
| Polarizability | 23.9±0.5 10-24cm3 |
| Surface Tension | 39.7±3.0 dyne/cm |
| Molar Volume | 194.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 339.9±27.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.0±3.0 kJ/mol |
| Flash Point: | 150.6±20.9 °C |
| Index of Refraction: | 1.530 |
| Molar Refractivity: | 60.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.04 |
| ACD/LogD (pH 5.5): | 3.65 |
| ACD/BCF (pH 5.5): | 348.40 |
| ACD/KOC (pH 5.5): | 2297.34 |
| ACD/LogD (pH 7.4): | 3.65 |
| ACD/BCF (pH 7.4): | 348.40 |
| ACD/KOC (pH 7.4): | 2297.34 |
| Polar Surface Area: | 51 Å2 |
| Polarizability: | 23.9±0.5 10-24cm3 |
| Surface Tension: | 39.7±3.0 dyne/cm |
| Molar Volume: | 194.8±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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.61 (Adapted Stein & Brown method) Melting Pt (deg C): 34.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00101 (Modified Grain method) Subcooled liquid VP: 0.00123 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): 31.31 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-006 atm-m3/mole Group Method: 6.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.899E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -3.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4137 Biowin2 (Non-Linear Model) : 0.0178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3374 (weeks-months) Biowin4 (Primary Survey Model) : 3.3100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3664 Biowin6 (MITI Non-Linear Model): 0.0774 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9887 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.164 Pa (0.00123 mm Hg) Log Koa (Koawin est ): 7.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E-005 Octanol/air (Koa) model: 5.61E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00066 Mackay model : 0.00146 Octanol/air (Koa) model: 0.000449 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8531 E-12 cm3/molecule-sec Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.448 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3179 Log Koc: 3.502 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 = 1.978 (BCF = 95.09) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 6.58E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.359E+005 hours (5662 days) Half-Life from Model Lake : 1.483E+006 hours (6.177E+004 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0426 8.9 1000 Water 12.4 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.858 8.1e+003 0 Persistence Time: 1.69e+003 hr
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