2,2,2-Trifluoro-N-(4-hydroxyphenyl)acetamide
c1cc(ccc1NC(=O)C(F)(F)F)O
InChI=1S/C8H6F3NO2/c9-8(10,11)7(14)12-5-1-3-6(13)4-2-5/h1-4,13H,(H,12,14)
IKQORWCSZJKSFE-UHFFFAOYSA-N
CSID:284163, http://www.chemspider.com/Chemical-Structure.284163.html (accessed 14:23, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.02 (Adapted Stein & Brown method) Melting Pt (deg C): 116.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-005 (Modified Grain method) Subcooled liquid VP: 0.000102 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): 3067 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20060 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.109E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -9.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4554 Biowin2 (Non-Linear Model) : 0.1220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2351 (months ) Biowin4 (Primary Survey Model) : 3.5225 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3777 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0328 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): 0.0136 Pa (0.000102 mm Hg) Log Koa (Koawin est ): 11.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000221 Octanol/air (Koa) model: 0.0248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0079 Mackay model : 0.0173 Octanol/air (Koa) model: 0.665 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5741 E-12 cm3/molecule-sec Half-Life = 0.609 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.303 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 271.9 Log Koc: 2.434 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 = 0.317 (BCF = 2.075) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 5.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.657E+008 hours (6.905E+006 days) Half-Life from Model Lake : 1.808E+009 hours (7.533E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 4.98e-005 14.6 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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