1-Chloro-2,3,4,5,6-pentafluorobenzene C6ClF5 structure – Flashcards
Flashcard maker : Keisha White
Contents
| Molecular Formula | C6ClF5 |
| Average mass | 202.509 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 123.8±35.0 °C at 760 mmHg |
| Flash Point | 29.5±19.4 °C |
| Molar Refractivity | 31.1±0.3 cm3 |
| Polarizability | 12.3±0.5 10-24cm3 |
| Surface Tension | 26.9±3.0 dyne/cm |
| Molar Volume | 122.4±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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 123.8±35.0 °C at 760 mmHg |
| Vapour Pressure: | 15.8±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.8±0.0 kJ/mol |
| Flash Point: | 29.5±19.4 °C |
| Index of Refraction: | 1.422 |
| Molar Refractivity: | 31.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.28 |
| ACD/LogD (pH 5.5): | 2.84 |
| ACD/BCF (pH 5.5): | 85.39 |
| ACD/KOC (pH 5.5): | 839.64 |
| ACD/LogD (pH 7.4): | 2.84 |
| ACD/BCF (pH 7.4): | 85.39 |
| ACD/KOC (pH 7.4): | 839.64 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.3±0.5 10-24cm3 |
| Surface Tension: | 26.9±3.0 dyne/cm |
| Molar Volume: | 122.4±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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 113.13 (Adapted Stein & Brown method) Melting Pt (deg C): -20.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.2 (Mean VP of Antoine & Grain methods) BP (exp database): 117.9 deg C VP (exp database): 1.78E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 33.12 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 348.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.64E-003 atm-m3/mole Group Method: 8.10E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.384E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -0.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.5812 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5103 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4575 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2027 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4338 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): 2.37E+003 Pa (17.8 mm Hg) Log Koa (Koawin est ): 4.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-009 Octanol/air (Koa) model: 3.03E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.57E-008 Mackay model : 1.01E-007 Octanol/air (Koa) model: 2.43E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1275 E-12 cm3/molecule-sec Half-Life = 83.904 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3380 Log Koc: 3.529 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 = 2.102 (BCF = 126.6) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 0.81 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.453 hours Half-Life from Model Lake : 135.2 hours (5.632 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.70 percent Total biodegradation: 0.04 percent Total sludge adsorption: 9.05 percent Total to Air: 90.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 43.8 2.01e+003 1000 Water 46.2 4.32e+003 1000 Soil 2.56 8.64e+003 1000 Sediment 7.43 3.89e+004 0 Persistence Time: 197 hr
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