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1-(2-Naphthylsulfonyl)-N-(4-pyridinylmethyl)-3-piperidinecarboxamide
c1ccc2cc(ccc2c1)S(=O)(=O)N3CCCC(C3)C(=O)NCc4ccncc4
InChI=1S/C22H23N3O3S/c26-22(24-15-17-9-11-23-12-10-17)20-6-3-13-25(16-20)29(27,28)21-8-7-18-4-1-2-5-19(18)14-21/h1-2,4-5,7-12,14,20H,3,6,13,15-16H2,(H,24,26)
CFNRNSJJPVPRQR-UHFFFAOYSA-N
CSID:4959798, http://www.chemspider.com/Chemical-Structure.4959798.html (accessed 15:48, Apr 26, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.38 (Adapted Stein & Brown method) Melting Pt (deg C): 271.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-014 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 389.8 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.327E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -15.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6082 Biowin2 (Non-Linear Model) : 0.1477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0258 (months ) Biowin4 (Primary Survey Model) : 3.4436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2870 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5884 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): 2.13E-009 Pa (1.6E-011 mm Hg) Log Koa (Koawin est ): 18.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+003 Octanol/air (Koa) model: 2.63E+005 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 = 67.5217 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.901 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 : 1.007E+006 Log Koc: 6.003 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 = 1.226 (BCF = 16.83) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 7.22E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.641E+014 hours (6.838E+012 days) Half-Life from Model Lake : 1.79E+015 hours (7.459E+013 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 4.4e-006 3.8 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
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