Try beta.chemspider
1-[(4-Ethoxyphenyl)sulfonyl]-3,5-dimethylpiperidine
CCOc1ccc(cc1)S(=O)(=O)N2CC(CC(C2)C)C
InChI=1S/C15H23NO3S/c1-4-19-14-5-7-15(8-6-14)20(17,18)16-10-12(2)9-13(3)11-16/h5-8,12-13H,4,9-11H2,1-3H3
VKPMSTKKYDOXPN-UHFFFAOYSA-N
CSID:4247863, http://www.chemspider.com/Chemical-Structure.4247863.html (accessed 01:31, Jul 8, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.55 (Adapted Stein & Brown method) Melting Pt (deg C): 150.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-007 (Modified Grain method) Subcooled liquid VP: 8.06E-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): 7.01 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.373E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -4.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7379 Biowin2 (Non-Linear Model) : 0.7376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4838 (weeks-months) Biowin4 (Primary Survey Model) : 3.4958 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1902 Biowin6 (MITI Non-Linear Model): 0.0349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1385 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): 0.00107 Pa (8.06E-006 mm Hg) Log Koa (Koawin est ): 8.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00279 Octanol/air (Koa) model: 0.000136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0916 Mackay model : 0.183 Octanol/air (Koa) model: 0.0108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7566 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7014 Log Koc: 3.846 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 = 2.238 (BCF = 173) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.91E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3472 hours (144.6 days) Half-Life from Model Lake : 3.802E+004 hours (1584 days) Removal In Wastewater Treatment: Total removal: 22.58 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.226 6.46 1000 Water 16.6 900 1000 Soil 80.6 1.8e+003 1000 Sediment 2.57 8.1e+003 0 Persistence Time: 1.15e+003 hr
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