Triphenylcarbethoxymethylenephosphorane C22H21O2P structure – Flashcards
Flashcard maker : Kenneth McQuaid
| Molecular Formula | C22H21O2P |
| Average mass | 348.375 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 490.4±28.0 °C at 760 mmHg |
| Flash Point | 263.5±44.3 °C |
| Molar Refractivity | 102.9±0.4 cm3 |
| Polarizability | 40.8±0.5 10-24cm3 |
| Surface Tension | 47.2±5.0 dyne/cm |
| Molar Volume | 300.3±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 490.4±28.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 75.7±3.0 kJ/mol |
| Flash Point: | 263.5±44.3 °C |
| Index of Refraction: | 1.601 |
| Molar Refractivity: | 102.9±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.21 |
| ACD/LogD (pH 5.5): | 4.64 |
| ACD/BCF (pH 5.5): | 1976.77 |
| ACD/KOC (pH 5.5): | 7958.71 |
| ACD/LogD (pH 7.4): | 4.64 |
| ACD/BCF (pH 7.4): | 1976.77 |
| ACD/KOC (pH 7.4): | 7958.71 |
| Polar Surface Area: | 36 Å2 |
| Polarizability: | 40.8±0.5 10-24cm3 |
| Surface Tension: | 47.2±5.0 dyne/cm |
| Molar Volume: | 300.3±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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.99 (Adapted Stein & Brown method) Melting Pt (deg C): 164.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-008 (Modified Grain method) Subcooled liquid VP: 5.51E-007 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): 0.05049 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.843E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -8.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1401 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6355 (weeks-months) Biowin4 (Primary Survey Model) : 3.5887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1419 Biowin6 (MITI Non-Linear Model): 0.0505 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0116 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): 7.35E-005 Pa (5.51E-007 mm Hg) Log Koa (Koawin est ): 14.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0408 Octanol/air (Koa) model: 45.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.596 Mackay model : 0.766 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1126 E-12 cm3/molecule-sec Half-Life = 1.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.897E+005 Log Koc: 5.839 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.897 (BCF = 7891) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.813E+006 hours (3.672E+005 days) Half-Life from Model Lake : 9.614E+007 hours (4.006E+006 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00143 31.6 1000 Water 3.37 900 1000 Soil 49.1 1.8e+003 1000 Sediment 47.5 8.1e+003 0 Persistence Time: 3.34e+003 hr
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