Lawesson’s Reagent C14H14O2P2S4 structure – Flashcards
Flashcard maker : Ken Ericksen
| Molecular Formula | C14H14O2P2S4 |
| Average mass | 404.467 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 525.8±60.0 °C at 760 mmHg |
| Flash Point | 271.8±32.9 °C |
| Molar Refractivity | 105.7±0.4 cm3 |
| Polarizability | 41.9±0.5 10-24cm3 |
| Surface Tension | 73.7±5.0 dyne/cm |
| Molar Volume | 271.6±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 525.8±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 77.0±3.0 kJ/mol |
| Flash Point: | 271.8±32.9 °C |
| Index of Refraction: | 1.706 |
| Molar Refractivity: | 105.7±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: |
| ACD/LogP: | |
| ACD/LogD (pH 5.5): | |
| ACD/BCF (pH 5.5): | |
| ACD/KOC (pH 5.5): | |
| ACD/LogD (pH 7.4): | |
| ACD/BCF (pH 7.4): | |
| ACD/KOC (pH 7.4): | |
| Polar Surface Area: | 153 Å2 |
| Polarizability: | 41.9±0.5 10-24cm3 |
| Surface Tension: | 73.7±5.0 dyne/cm |
| Molar Volume: | 271.6±5.0 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.89 (Adapted Stein & Brown method) Melting Pt (deg C): 90.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-010 (Modified Grain method) MP (exp database): 229 deg C Subcooled liquid VP: 8.82E-008 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): 1.465 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.060E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -6.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8188 Biowin2 (Non-Linear Model) : 0.8535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1891 (months ) Biowin4 (Primary Survey Model) : 3.4184 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0341 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2695 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): 1.18E-005 Pa (8.82E-008 mm Hg) Log Koa (Koawin est ): 10.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.255 Octanol/air (Koa) model: 0.0158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 0.558 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.6673 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4473 Log Koc: 3.651 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 = 2.269 (BCF = 185.6) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 2.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.282E+005 hours (1.784E+004 days) Half-Life from Model Lake : 4.671E+006 hours (1.946E+005 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.0429 1.7 1000 Water 13.2 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 2.8 1.3e+004 0 Persistence Time: 1.73e+003 hr
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