Try beta.chemspider
2H-Thiochromen-3(4H)-one
C1C(=O)CSC2=CC=CC=C21
InChI=1S/C9H8OS/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-4H,5-6H2
KLYMTKVJYHTFIA-UHFFFAOYSA-N
CSID:8640072, http://www.chemspider.com/Chemical-Structure.8640072.html (accessed 01:47, Jul 7, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.13 (Adapted Stein & Brown method) Melting Pt (deg C): 74.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0016 (Modified Grain method) Subcooled liquid VP: 0.00476 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): 3634 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1028.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.514E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -5.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7309 Biowin2 (Non-Linear Model) : 0.6902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7389 (weeks-months) Biowin4 (Primary Survey Model) : 3.5201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3382 Biowin6 (MITI Non-Linear Model): 0.3123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1793 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): 0.635 Pa (0.00476 mm Hg) Log Koa (Koawin est ): 7.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E-006 Octanol/air (Koa) model: 4.58E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000171 Mackay model : 0.000378 Octanol/air (Koa) model: 0.000366 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.4795 E-12 cm3/molecule-sec Half-Life = 0.498 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.2 Log Koc: 2.226 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 = 0.432 (BCF = 2.704) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 3.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.939E+004 hours (807.9 days) Half-Life from Model Lake : 2.116E+005 hours (8817 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.288 12 1000 Water 36.6 900 1000 Soil 63 1.8e+003 1000 Sediment 0.0911 8.1e+003 0 Persistence Time: 920 hr
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