- 2 of 2 defined stereocentres
(3R,4S)-3-Ethyl-4-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide
CC[C@H]1CN(CC[C@H]1CC(=O)NCc2cccs2)C(=O)Nc3cccc(c3)C(F)(F)F
InChI=1S/C22H26F3N3O2S/c1-2-15-14-28(21(30)27-18-6-3-5-17(12-18)22(23,24)25)9-8-16(15)11-20(29)26-13-19-7-4-10-31-19/h3-7,10,12,15-16H,2,8-9,11,13-14H2,1H3,(H,26,29)(H,27,30)/t15-,16-/m0/s1
LXAJQQHBTNJFBS-HOTGVXAUSA-N
CSID:10086726, http://www.chemspider.com/Chemical-Structure.10086726.html (accessed 07:15, Apr 19, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.56 (Adapted Stein & Brown method) Melting Pt (deg C): 259.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-013 (Modified Grain method) Subcooled liquid VP: 7.57E-011 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): 0.07123 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.751E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -13.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2214 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6298 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1244 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2732 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7159 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): 1.01E-008 Pa (7.57E-011 mm Hg) Log Koa (Koawin est ): 18.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 297 Octanol/air (Koa) model: 2.16E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.0331 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.069 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.865E+005 Log Koc: 5.587 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 = 3.175 (BCF = 1498) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 2.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.184E+012 hours (1.743E+011 days) Half-Life from Model Lake : 4.564E+013 hours (1.902E+012 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 8.87e-006 4.14 1000 Water 2.85 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 14.8 3.89e+004 0 Persistence Time: 9.55e+003 hr
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