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N-[2-(2-Pyridinylsulfanyl)cyclohexyl]benzenesulfonamide
c1ccc(cc1)S(=O)(=O)NC2CCCCC2Sc3ccccn3
InChI=1S/C17H20N2O2S2/c20-23(21,14-8-2-1-3-9-14)19-15-10-4-5-11-16(15)22-17-12-6-7-13-18-17/h1-3,6-9,12-13,15-16,19H,4-5,10-11H2
OBMLEUYXUNERDP-UHFFFAOYSA-N
CSID:2400735, http://www.chemspider.com/Chemical-Structure.2400735.html (accessed 01:09, Jul 6, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.67 (Adapted Stein & Brown method) Melting Pt (deg C): 205.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.22E-010 (Modified Grain method) Subcooled liquid VP: 6.69E-008 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): 2.158 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -8.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5552 Biowin2 (Non-Linear Model) : 0.1445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2369 (months ) Biowin4 (Primary Survey Model) : 3.3311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1803 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4353 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): 8.92E-006 Pa (6.69E-008 mm Hg) Log Koa (Koawin est ): 12.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.336 Octanol/air (Koa) model: 0.377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.6434 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.76E+004 Log Koc: 4.830 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 = 2.426 (BCF = 266.8) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.972E+006 hours (2.489E+005 days) Half-Life from Model Lake : 6.515E+007 hours (2.715E+006 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.0137 4.38 1000 Water 8.98 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.12 1.3e+004 0 Persistence Time: 2.7e+003 hr
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