Try beta.chemspider
2-(Benzyloxy)-5-(trifluoromethyl)pyridine
c1ccc(cc1)COc2ccc(cn2)C(F)(F)F
InChI=1S/C13H10F3NO/c14-13(15,16)11-6-7-12(17-8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2
GTCSVNJYAKOGBO-UHFFFAOYSA-N
CSID:15922397, http://www.chemspider.com/Chemical-Structure.15922397.html (accessed 03:32, Jul 2, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.25 (Adapted Stein & Brown method) Melting Pt (deg C): 82.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000644 (Modified Grain method) Subcooled liquid VP: 0.00226 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): 8.522 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.518E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -3.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2120 Biowin2 (Non-Linear Model) : 0.0209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8763 (months ) Biowin4 (Primary Survey Model) : 3.2713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1827 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1026 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): 0.301 Pa (0.00226 mm Hg) Log Koa (Koawin est ): 7.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-006 Octanol/air (Koa) model: 2.3E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000359 Mackay model : 0.000796 Octanol/air (Koa) model: 0.00184 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3627 E-12 cm3/molecule-sec Half-Life = 0.941 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.381E+004 Log Koc: 4.529 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 = 2.389 (BCF = 244.7) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 2.67E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 350.6 hours (14.61 days) Half-Life from Model Lake : 3958 hours (164.9 days) Removal In Wastewater Treatment: Total removal: 30.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.18 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.475 22.6 1000 Water 13.1 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 4.04 1.3e+004 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight