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4-(3-Methylphenoxy)-N-[2-(trifluoromethyl)phenyl]butanamide
Cc1cccc(c1)OCCCC(=O)Nc2ccccc2C(F)(F)F
InChI=1S/C18H18F3NO2/c1-13-6-4-7-14(12-13)24-11-5-10-17(23)22-16-9-3-2-8-15(16)18(19,20)21/h2-4,6-9,12H,5,10-11H2,1H3,(H,22,23)
ZASQNWBHWWIMEW-UHFFFAOYSA-N
CSID:1275132, http://www.chemspider.com/Chemical-Structure.1275132.html (accessed 02:06, May 7, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.37 (Adapted Stein & Brown method) Melting Pt (deg C): 182.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-008 (Modified Grain method) Subcooled liquid VP: 8.51E-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): 1.665 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.198E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -7.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4633 Biowin2 (Non-Linear Model) : 0.1263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7535 (months ) Biowin4 (Primary Survey Model) : 3.3007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3380 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6110 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): 0.000113 Pa (8.51E-007 mm Hg) Log Koa (Koawin est ): 12.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0264 Octanol/air (Koa) model: 0.248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.488 Mackay model : 0.679 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.3887 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.704E+004 Log Koc: 4.432 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 = 2.588 (BCF = 387.3) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 4.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.384E+006 hours (9.935E+004 days) Half-Life from Model Lake : 2.601E+007 hours (1.084E+006 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.00441 3.23 1000 Water 8.35 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 4.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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