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4-Benzyl-1-{[3-(4-fluorophenoxy)propyl]sulfonyl}piperidine
c1ccc(cc1)CC2CCN(CC2)S(=O)(=O)CCCOc3ccc(cc3)F
InChI=1S/C21H26FNO3S/c22-20-7-9-21(10-8-20)26-15-4-16-27(24,25)23-13-11-19(12-14-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17H2
RCHBWLUPSGNSBR-UHFFFAOYSA-N
CSID:21067369, http://www.chemspider.com/Chemical-Structure.21067369.html (accessed 15:17, Jun 16, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.40 (Adapted Stein & Brown method) Melting Pt (deg C): 205.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.81E-010 (Modified Grain method) Subcooled liquid VP: 6.41E-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): 0.06758 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.953E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -6.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0658 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8161 (months ) Biowin4 (Primary Survey Model) : 3.3098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0179 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1110 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): 8.55E-006 Pa (6.41E-008 mm Hg) Log Koa (Koawin est ): 11.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.351 Octanol/air (Koa) model: 0.194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.0460 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.734E+005 Log Koc: 5.758 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 = 3.546 (BCF = 3513) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.158E+005 hours (4827 days) Half-Life from Model Lake : 1.264E+006 hours (5.266E+004 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.0485 4.2 1000 Water 5.03 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 44 1.3e+004 0 Persistence Time: 3.18e+003 hr
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