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4-Benzyl-1-[(4-butylphenyl)sulfonyl]piperidine
CCCCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)Cc3ccccc3
InChI=1S/C22H29NO2S/c1-2-3-7-19-10-12-22(13-11-19)26(24,25)23-16-14-21(15-17-23)18-20-8-5-4-6-9-20/h4-6,8-13,21H,2-3,7,14-18H2,1H3
FQDLUSNIXZFBBG-UHFFFAOYSA-N
CSID:3075254, http://www.chemspider.com/Chemical-Structure.3075254.html (accessed 05:52, Jun 1, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.61 (Adapted Stein & Brown method) Melting Pt (deg C): 206.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-010 (Modified Grain method) Subcooled liquid VP: 5.64E-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): 0.01158 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.820E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -4.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9165 Biowin2 (Non-Linear Model) : 0.9262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5488 (weeks-months) Biowin4 (Primary Survey Model) : 3.4486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2400 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8341 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): 7.52E-006 Pa (5.64E-008 mm Hg) Log Koa (Koawin est ): 11.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.399 Octanol/air (Koa) model: 0.0366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 0.746 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7119 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.316 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.48E+006 Log Koc: 6.170 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 = 4.347 (BCF = 2.222e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 5.81E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1944 hours (81.02 days) Half-Life from Model Lake : 2.137E+004 hours (890.5 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.0761 6.63 1000 Water 2.47 900 1000 Soil 33.5 1.8e+003 1000 Sediment 64 8.1e+003 0 Persistence Time: 3.05e+003 hr
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