- 2 of 2 defined stereocentres
(1S,3R)-1-(2-Hydroxy-2-propanyl)-3-(4-phenyl-1-piperidinyl)-N-[3-(trifluoromethyl)benzyl]cyclopentanecarboxamide
FC(F)(F)c1cccc(c1)CNC(=O)[C@]4(CC[C@@H](N3CCC(c2ccccc2)CC3)C4)C(O)(C)C
InChI=1S/C28H35F3N2O2/c1-26(2,35)27(25(34)32-19-20-7-6-10-23(17-20)28(29,30)31)14-11-24(18-27)33-15-12-22(13-16-33)21-8-4-3-5-9-21/h3-10,17,22,24,35H,11-16,18-19H2,1-2H3,(H,32,34)/t24-,27-/m1/s1
LPJRGFUOLGMNNL-SHQCIBLASA-N
CSID:8338836, http://www.chemspider.com/Chemical-Structure.8338836.html (accessed 01:13, Apr 20, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.39 (Adapted Stein & Brown method) Melting Pt (deg C): 250.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-015 (Modified Grain method) Subcooled liquid VP: 6.07E-013 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): 0.0106 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.310E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -14.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1857 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8204 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4153 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3524 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1643 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): 8.09E-011 Pa (6.07E-013 mm Hg) Log Koa (Koawin est ): 20.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+004 Octanol/air (Koa) model: 3.95E+007 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 = 61.5998 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.084 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 : 7.385E+005 Log Koc: 5.868 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 = 3.720 (BCF = 5252) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 8.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.552E+013 hours (6.466E+011 days) Half-Life from Model Lake : 1.693E+014 hours (7.053E+012 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.000231 4.17 1000 Water 1.56 4.32e+003 1000 Soil 65.3 8.64e+003 1000 Sediment 33.2 3.89e+004 0 Persistence Time: 1.2e+004 hr
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