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3-(1-Piperidinylsulfonyl)-N-(3-pyridinyl)benzamide
c1cc(cc(c1)S(=O)(=O)N2CCCCC2)C(=O)Nc3cccnc3
InChI=1S/C17H19N3O3S/c21-17(19-15-7-5-9-18-13-15)14-6-4-8-16(12-14)24(22,23)20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11H2,(H,19,21)
YMFOKEHORIJDBR-UHFFFAOYSA-N
CSID:710887, http://www.chemspider.com/Chemical-Structure.710887.html (accessed 09:46, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.24 (Adapted Stein & Brown method) Melting Pt (deg C): 234.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-011 (Modified Grain method) Subcooled liquid VP: 1.82E-009 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): 49.59 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 991.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.257E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -13.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6387 Biowin2 (Non-Linear Model) : 0.3009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1675 (months ) Biowin4 (Primary Survey Model) : 3.5361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0580 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4542 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): 2.43E-007 Pa (1.82E-009 mm Hg) Log Koa (Koawin est ): 16.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 2.98E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.3433 E-12 cm3/molecule-sec Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4469 Log Koc: 3.650 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 = 1.215 (BCF = 16.42) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 6.23E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.747E+012 hours (7.278E+010 days) Half-Life from Model Lake : 1.905E+013 hours (7.939E+011 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 2.74e-006 9.06 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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