Try beta.chemspider
2,2,2-Trifluoro-N-phenylacetamide
c1ccc(cc1)NC(=O)C(F)(F)F
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13)
SAPQIENQEZURNZ-UHFFFAOYSA-N
CSID:61198, http://www.chemspider.com/Chemical-Structure.61198.html (accessed 00:56, Apr 25, 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) = 2.15 Log Kow (Exper. database match) = 2.21 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.23 (Adapted Stein & Brown method) Melting Pt (deg C): 79.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000988 (Modified Grain method) Subcooled liquid VP: 0.00327 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): 643.4 log Kow used: 2.21 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 650.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.822E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (exp database) Log Kaw used: -5.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4753 Biowin2 (Non-Linear Model) : 0.2981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2360 (months ) Biowin4 (Primary Survey Model) : 3.5108 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3693 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0092 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): 0.436 Pa (0.00327 mm Hg) Log Koa (Koawin est ): 7.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E-006 Octanol/air (Koa) model: 2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000248 Mackay model : 0.00055 Octanol/air (Koa) model: 0.0016 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4165 E-12 cm3/molecule-sec Half-Life = 0.861 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.337 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000399 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 167.9 Log Koc: 2.225 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 = 1.002 (BCF = 10.04) log Kow used: 2.21 (expkow database) Volatilization from Water: Henry LC: 4.86E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.657E+004 hours (690.4 days) Half-Life from Model Lake : 1.809E+005 hours (7536 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 0.217 20.7 1000 Water 21.2 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 1.67e+003 hr
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