Etofenamate C18H18F3NO4 structure – Flashcards
Flashcard maker : Roman Peck
| Molecular Formula | C18H18F3NO4 |
| Average mass | 369.335 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 451.1±45.0 °C at 760 mmHg |
| Flash Point | 226.6±28.7 °C |
| Molar Refractivity | 89.6±0.3 cm3 |
| Polarizability | 35.5±0.5 10-24cm3 |
| Surface Tension | 43.2±3.0 dyne/cm |
| Molar Volume | 280.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 451.1±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 74.8±3.0 kJ/mol |
| Flash Point: | 226.6±28.7 °C |
| Index of Refraction: | 1.552 |
| Molar Refractivity: | 89.6±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 10 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.14 |
| ACD/LogD (pH 5.5): | 4.24 |
| ACD/BCF (pH 5.5): | 983.39 |
| ACD/KOC (pH 5.5): | 4828.29 |
| ACD/LogD (pH 7.4): | 4.24 |
| ACD/BCF (pH 7.4): | 983.39 |
| ACD/KOC (pH 7.4): | 4828.29 |
| Polar Surface Area: | 68 Å2 |
| Polarizability: | 35.5±0.5 10-24cm3 |
| Surface Tension: | 43.2±3.0 dyne/cm |
| Molar Volume: | 280.3±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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.45 (Adapted Stein & Brown method) Melting Pt (deg C): 168.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method) MP (exp database): 8 at 25 deg C : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.880 (BCF = 75.88) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 4.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.534E+010 hours (1.056E+009 days) Half-Life from Model Lake : 2.765E+011 hours (1.152E+010 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 6.25e-007 2.87 1000 Water 8.22 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 4 1.3e+004 0 Persistence Time: 2.98e+003 hr
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