- 1 of 1 defined stereocentres
2-Amino-6-chloro-N-{(1S)-1-[4-phenyl-1-(propylsulfonyl)-4-piperidinyl]ethyl}benzamide
CCCS(=O)(=O)N1CCC(CC1)(C2=CC=CC=C2)[C@H](C)NC(=O)C3=C(C=CC=C3Cl)N
InChI=1S/C23H30ClN3O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)21-19(24)10-7-11-20(21)25/h4-11,17H,3,12-16,25H2,1-2H3,(H,26,28)/t17-/m0/s1
CPNFHRRINJHHNO-KRWDZBQOSA-N
CSID:9628898, http://www.chemspider.com/Chemical-Structure.9628898.html (accessed 21:28, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.61 (Adapted Stein & Brown method) Melting Pt (deg C): 279.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-015 (Modified Grain method) Subcooled liquid VP: 5.28E-012 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): 0.04666 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -14.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2648 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5879 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9614 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4320 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0444 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): 7.04E-010 Pa (5.28E-012 mm Hg) Log Koa (Koawin est ): 19.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26E+003 Octanol/air (Koa) model: 1.95E+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 = 123.2478 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.041 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 : 1.566E+005 Log Koc: 5.195 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 = 3.281 (BCF = 1911) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 4.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.772E+013 hours (1.155E+012 days) Half-Life from Model Lake : 3.024E+014 hours (1.26E+013 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 2.09e-005 2.08 1000 Water 2.6 4.32e+003 1000 Soil 79.1 8.64e+003 1000 Sediment 18.3 3.89e+004 0 Persistence Time: 9.94e+003 hr
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