Try beta.chemspider
(5-{[4-(4-Fluorophenyl)-1-piperazinyl]sulfonyl}-2-methoxyphenyl)(4-morpholinyl)methanone
COc1ccc(cc1C(=O)N2CCOCC2)S(=O)(=O)N3CCN(CC3)c4ccc(cc4)F
InChI=1S/C22H26FN3O5S/c1-30-21-7-6-19(16-20(21)22(27)25-12-14-31-15-13-25)32(28,29)26-10-8-24(9-11-26)18-4-2-17(23)3-5-18/h2-7,16H,8-15H2,1H3
ORLHQXZXGPWHKL-UHFFFAOYSA-N
CSID:5000541, http://www.chemspider.com/Chemical-Structure.5000541.html (accessed 05:18, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.84 (Adapted Stein & Brown method) Melting Pt (deg C): 255.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-010 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): 78.89 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 525.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.853E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -16.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4937 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3921 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1772 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1952 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5936 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): 1.6E-008 Pa (1.2E-010 mm Hg) Log Koa (Koawin est ): 17.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 188 Octanol/air (Koa) model: 1.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.0456 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1906 Log Koc: 3.280 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 = 0.373 (BCF = 2.363) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.3E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.696E+014 hours (4.04E+013 days) Half-Life from Model Lake : 1.058E+016 hours (4.407E+014 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.16e-007 1.68 1000 Water 40 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 0.0988 3.89e+004 0 Persistence Time: 1.95e+003 hr
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