Try beta.chemspider
1-[2-(Trifluoromethyl)benzyl]-4-piperidinecarboxamide
c1ccc(c(c1)CN2CCC(CC2)C(=O)N)C(F)(F)F
InChI=1S/C14H17F3N2O/c15-14(16,17)12-4-2-1-3-11(12)9-19-7-5-10(6-8-19)13(18)20/h1-4,10H,5-9H2,(H2,18,20)
VMUYJJOWTLRFOC-UHFFFAOYSA-N
CSID:4958578, http://www.chemspider.com/Chemical-Structure.4958578.html (accessed 01:12, Jul 8, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.71 (Adapted Stein & Brown method) Melting Pt (deg C): 157.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-007 (Modified Grain method) Subcooled liquid VP: 1.48E-005 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): 287.5 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1136.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.517E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -9.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0957 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7445 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6363 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): 0.00197 Pa (1.48E-005 mm Hg) Log Koa (Koawin est ): 11.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00152 Octanol/air (Koa) model: 0.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0521 Mackay model : 0.108 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.1902 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.042 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.661E+004 Log Koc: 4.425 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 = 0.842 (BCF = 6.945) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 4.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.47E+008 hours (1.029E+007 days) Half-Life from Model Lake : 2.695E+009 hours (1.123E+008 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 1.94e-005 6.08 1000 Water 23.4 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 3.01e+003 hr
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