Try beta.chemspider
4-[4-(Trifluoromethyl)benzyl]piperidine
c1cc(ccc1CC2CCNCC2)C(F)(F)F
InChI=1S/C13H16F3N/c14-13(15,16)12-3-1-10(2-4-12)9-11-5-7-17-8-6-11/h1-4,11,17H,5-9H2
DOUKFDZHIACTLD-UHFFFAOYSA-N
CSID:4164485, http://www.chemspider.com/Chemical-Structure.4164485.html (accessed 15:59, Jul 23, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.60 (Adapted Stein & Brown method) Melting Pt (deg C): 75.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00132 (Modified Grain method) Subcooled liquid VP: 0.00396 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): 58.45 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.229E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -3.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3198 Biowin2 (Non-Linear Model) : 0.0118 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0982 (months ) Biowin4 (Primary Survey Model) : 3.1971 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1423 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0693 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): 0.528 Pa (0.00396 mm Hg) Log Koa (Koawin est ): 7.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E-006 Octanol/air (Koa) model: 7.14E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000205 Mackay model : 0.000454 Octanol/air (Koa) model: 0.000571 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.9269 E-12 cm3/molecule-sec Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.289 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00033 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.548E+004 Log Koc: 4.658 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 = 2.593 (BCF = 391.8) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.6E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 58.67 hours (2.444 days) Half-Life from Model Lake : 770.8 hours (32.12 days) Removal In Wastewater Treatment: Total removal: 44.54 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.63 percent Total to Air: 0.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.235 8.58 1000 Water 11.8 1.44e+003 1000 Soil 81 2.88e+003 1000 Sediment 6.97 1.3e+004 0 Persistence Time: 1.7e+003 hr
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