Diethyl tosyloxy methylphosphonate C12H19O6PS structure – Flashcards
Flashcard maker : Briley Leonard
| Molecular Formula | C12H19O6PS |
| Average mass | 322.314 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 441.7±28.0 °C at 760 mmHg |
| Flash Point | 220.9±24.0 °C |
| Molar Refractivity | 75.3±0.4 cm3 |
| Polarizability | 29.9±0.5 10-24cm3 |
| Surface Tension | 42.2±3.0 dyne/cm |
| Molar Volume | 256.7±3.0 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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 441.7±28.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 67.2±3.0 kJ/mol |
| Flash Point: | 220.9±24.0 °C |
| Index of Refraction: | 1.498 |
| Molar Refractivity: | 75.3±0.4 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.51 |
| ACD/LogD (pH 5.5): | 1.59 |
| ACD/BCF (pH 5.5): | 9.46 |
| ACD/KOC (pH 5.5): | 173.88 |
| ACD/LogD (pH 7.4): | 1.59 |
| ACD/BCF (pH 7.4): | 9.46 |
| ACD/KOC (pH 7.4): | 173.88 |
| Polar Surface Area: | 97 Å2 |
| Polarizability: | 29.9±0.5 10-24cm3 |
| Surface Tension: | 42.2±3.0 dyne/cm |
| Molar Volume: | 256.7±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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.78 (Adapted Stein & Brown method) Melting Pt (deg C): 84.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-007 (Modified Grain method) Subcooled liquid VP: 2.06E-006 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): 1197 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6694.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.949E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -8.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6488 Biowin2 (Non-Linear Model) : 0.2707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4120 (weeks-months) Biowin4 (Primary Survey Model) : 3.3142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0233 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0014 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): 0.000275 Pa (2.06E-006 mm Hg) Log Koa (Koawin est ): 9.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0109 Octanol/air (Koa) model: 0.00242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.283 Mackay model : 0.466 Octanol/air (Koa) model: 0.162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5066 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.81 Log Koc: 1.805 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 = 0.093 (BCF = 1.24) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 2.66E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.952E+007 hours (1.647E+006 days) Half-Life from Model Lake : 4.311E+008 hours (1.796E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000485 6.34 1000 Water 40.3 900 1000 Soil 59.6 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
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