Acifluorfen C14H7ClF3NO5 structure – Flashcards
Flashcard maker : Ewan Knight
| Molecular Formula | C14H7ClF3NO5 |
| Average mass | 361.657 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 422.4±45.0 °C at 760 mmHg |
| Flash Point | 209.2±28.7 °C |
| Molar Refractivity | 76.0±0.3 cm3 |
| Polarizability | 30.1±0.5 10-24cm3 |
| Surface Tension | 49.3±3.0 dyne/cm |
| Molar Volume | 229.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 422.4±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.3±3.0 kJ/mol |
| Flash Point: | 209.2±28.7 °C |
| Index of Refraction: | 1.576 |
| Molar Refractivity: | 76.0±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.35 |
| ACD/LogD (pH 5.5): | 1.09 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 3.94 |
| ACD/LogD (pH 7.4): | 0.95 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.87 |
| Polar Surface Area: | 92 Å2 |
| Polarizability: | 30.1±0.5 10-24cm3 |
| Surface Tension: | 49.3±3.0 dyne/cm |
| Molar Volume: | 229.9±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) = 4.17 Log Kow (Exper. database match) = 3.70 Exper. Ref: Nandihalli,UB et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.92 (Adapted Stein & Brown method) Melting Pt (deg C): 185.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-008 (Modified Grain method) MP (exp database): 150 deg C Subcooled liquid VP: 7.36E-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): 1.485 log Kow used: 3.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 120 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23921 mg/L Wat Sol (Exper. database match) = 120.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.263E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (exp database) Log Kaw used: -8.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1237 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5405 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8627 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1284 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0908 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): 9.81E-005 Pa (7.36E-007 mm Hg) Log Koa (Koawin est ): 12.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0306 Octanol/air (Koa) model: 0.499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.525 Mackay model : 0.71 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8658 E-12 cm3/molecule-sec Half-Life = 12.353 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3125 Log Koc: 3.495 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 = 0.500 (BCF = 3.162) log Kow used: 3.70 (expkow database) Volatilization from Water: Henry LC: 6.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.846E+007 hours (7.694E+005 days) Half-Life from Model Lake : 2.014E+008 hours (8.393E+006 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.000166 296 1000 Water 4.43 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.841 3.89e+004 0 Persistence Time: 7.83e+003 hr
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