2-(4-Morpholinyl)-6-[4-(1-naphthyl)phenyl]-4H-thiopyran-4-one
C1COCCN1C2=CC(=O)C=C(S2)C3=CC=C(C=C3)C4=CC=CC5=CC=CC=C54
InChI=1S/C25H21NO2S/c27-21-16-24(29-25(17-21)26-12-14-28-15-13-26)20-10-8-19(9-11-20)23-7-3-5-18-4-1-2-6-22(18)23/h1-11,16-17H,12-15H2
RPXUZXKPLIIOMI-UHFFFAOYSA-N
CSID:8019600, http://www.chemspider.com/Chemical-Structure.8019600.html (accessed 02:08, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.20 (Adapted Stein & Brown method) Melting Pt (deg C): 245.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-012 (Modified Grain method) Subcooled liquid VP: 4.13E-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): 2.637 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1079 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 : 6.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.309E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -10.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0116 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0304 (months ) Biowin4 (Primary Survey Model) : 2.9514 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2603 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5647 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): 5.51E-008 Pa (4.13E-010 mm Hg) Log Koa (Koawin est ): 15.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.5 Octanol/air (Koa) model: 579 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.8920 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs 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 : 2.136E+005 Log Koc: 5.330 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 = 2.975 (BCF = 944.4) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 6.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.918E+009 hours (7.993E+007 days) Half-Life from Model Lake : 2.093E+010 hours (8.72E+008 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.00646 1.01 1000 Water 7.9 1.44e+003 1000 Soil 77.6 2.88e+003 1000 Sediment 14.5 1.3e+004 0 Persistence Time: 2.78e+003 hr
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