5-{2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]ethyl}-6,7-dihydro-1-benzothiophen-4(5H)-one
C1CC2=C(C=CS2)C(=O)C1CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
InChI=1S/C22H23FN2O2S/c23-16-2-3-17-19(13-16)27-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-20-18(22(15)26)8-12-28-20/h2-3,8,12-15H,1,4-7,9-11H2
YXDUNIOKKMVMKO-UHFFFAOYSA-N
CSID:8542934, http://www.chemspider.com/Chemical-Structure.8542934.html (accessed 02:00, Mar 29, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.07 (Adapted Stein & Brown method) Melting Pt (deg C): 216.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-010 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 4.062 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.885E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -11.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.927 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3959 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5595 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9075 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1662 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7740 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): 2.16E-006 Pa (1.62E-008 mm Hg) Log Koa (Koawin est ): 15.927 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39 Octanol/air (Koa) model: 2.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.8022 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.642 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.157E+006 Log Koc: 6.063 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 = 2.812 (BCF = 648) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 1.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+010 hours (4.638E+008 days) Half-Life from Model Lake : 1.214E+011 hours (5.06E+009 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 1.31e-005 0.944 1000 Water 3.51 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 6.18 3.89e+004 0 Persistence Time: 8.65e+003 hr
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