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N-(2,6-Dimethylphenyl)-2,2,2-trifluoroacetamide
Cc1cccc(c1NC(=O)C(F)(F)F)C
InChI=1S/C10H10F3NO/c1-6-4-3-5-7(2)8(6)14-9(15)10(11,12)13/h3-5H,1-2H3,(H,14,15)
ZPEZUSBHIYTLLY-UHFFFAOYSA-N
CSID:122628, http://www.chemspider.com/Chemical-Structure.122628.html (accessed 21:06, Apr 28, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.96 (Adapted Stein & Brown method) Melting Pt (deg C): 104.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00012 (Modified Grain method) Subcooled liquid VP: 0.000709 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): 548.3 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.254E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -5.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4432 Biowin2 (Non-Linear Model) : 0.1302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0023 (months ) Biowin4 (Primary Survey Model) : 3.3284 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3523 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7616 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): 0.0945 Pa (0.000709 mm Hg) Log Koa (Koawin est ): 7.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17E-005 Octanol/air (Koa) model: 1.34E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00114 Mackay model : 0.00253 Octanol/air (Koa) model: 0.00107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9306 E-12 cm3/molecule-sec Half-Life = 0.565 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.780 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 459 Log Koc: 2.662 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 = 0.934 (BCF = 8.598) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 5.92E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.458E+004 hours (607.4 days) Half-Life from Model Lake : 1.591E+005 hours (6631 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.227 13.6 1000 Water 23.9 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 0.11 1.3e+004 0 Persistence Time: 1.48e+003 hr
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