3,5-Bis(trifluoromethyl)aniline C8H5F6N structure – Flashcards
Flashcard maker : Patricia Smith
Contents
| Molecular Formula | C8H5F6N |
| Average mass | 229.122 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 175.5±40.0 °C at 760 mmHg |
| Flash Point | 70.0±18.0 °C |
| Molar Refractivity | 40.4±0.3 cm3 |
| Polarizability | 16.0±0.5 10-24cm3 |
| Surface Tension | 23.0±3.0 dyne/cm |
| Molar Volume | 158.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 175.5±40.0 °C at 760 mmHg |
| Vapour Pressure: | 1.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.2±3.0 kJ/mol |
| Flash Point: | 70.0±18.0 °C |
| Index of Refraction: | 1.423 |
| Molar Refractivity: | 40.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.12 |
| ACD/LogD (pH 5.5): | 3.52 |
| ACD/BCF (pH 5.5): | 277.77 |
| ACD/KOC (pH 5.5): | 1953.18 |
| ACD/LogD (pH 7.4): | 3.52 |
| ACD/BCF (pH 7.4): | 277.89 |
| ACD/KOC (pH 7.4): | 1954.03 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 16.0±0.5 10-24cm3 |
| Surface Tension: | 23.0±3.0 dyne/cm |
| Molar Volume: | 158.7±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) = 3.00 Log Kow (Exper. database match) = 3.57 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.96 (Adapted Stein & Brown method) Melting Pt (deg C): 25.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.4 (Modified Grain method) BP (exp database): 85 @ 15 mm Hg deg C Subcooled liquid VP: 0.403 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): 27.5 log Kow used: 3.57 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.385E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (exp database) Log Kaw used: -2.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6361 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5320 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8600 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0017 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2720 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): 53.7 Pa (0.403 mm Hg) Log Koa (Koawin est ): 5.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E-008 Octanol/air (Koa) model: 1.55E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.02E-006 Mackay model : 4.47E-006 Octanol/air (Koa) model: 1.24E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4651 E-12 cm3/molecule-sec Half-Life = 4.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.067 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.24E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2281 Log Koc: 3.358 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 = 2.049 (BCF = 111.9) log Kow used: 3.57 (expkow database) Volatilization from Water: Henry LC: 0.000144 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.699 hours Half-Life from Model Lake : 210.9 hours (8.788 days) Removal In Wastewater Treatment: Total removal: 20.04 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.08 percent Total to Air: 5.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.942 104 1000 Water 5.09 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 0.674 3.89e+004 0 Persistence Time: 3.44e+003 hr
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