Try beta.chemspider
8-[(4-Methyl-1-piperidinyl)sulfonyl]quinoline
CC1CCN(CC1)S(=O)(=O)c2cccc3c2nccc3
InChI=1S/C15H18N2O2S/c1-12-7-10-17(11-8-12)20(18,19)14-6-2-4-13-5-3-9-16-15(13)14/h2-6,9,12H,7-8,10-11H2,1H3
WBEAWJUOGGQIHO-UHFFFAOYSA-N
CSID:611657, http://www.chemspider.com/Chemical-Structure.611657.html (accessed 06:38, Jul 9, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.39 (Adapted Stein & Brown method) Melting Pt (deg C): 181.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 40.17 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 392.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.825E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -7.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6093 Biowin2 (Non-Linear Model) : 0.2470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5575 (weeks-months) Biowin4 (Primary Survey Model) : 3.4288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0107 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2567 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 10.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 0.0161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.563 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7765 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.311 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.739E+004 Log Koc: 4.573 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 = 1.591 (BCF = 39.01) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 3.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.803E+006 hours (1.168E+005 days) Half-Life from Model Lake : 3.057E+007 hours (1.274E+006 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.00499 8.62 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.283 8.1e+003 0 Persistence Time: 1.76e+003 hr
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