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7-Methoxy-2,3-dihydro-4H-thiochromen-4-one
COc1ccc2c(c1)SCCC2=O
InChI=1S/C10H10O2S/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-3,6H,4-5H2,1H3
BBUKQYAMHUQRTO-UHFFFAOYSA-N
CSID:742359, http://www.chemspider.com/Chemical-Structure.742359.html (accessed 18:25, May 21, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.23 (Adapted Stein & Brown method) Melting Pt (deg C): 93.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000208 (Modified Grain method) Subcooled liquid VP: 0.000964 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): 568.6 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 503.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-009 atm-m3/mole Group Method: 3.62E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.350E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -6.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7938 Biowin2 (Non-Linear Model) : 0.8855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6893 (weeks-months) Biowin4 (Primary Survey Model) : 3.6224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5117 Biowin6 (MITI Non-Linear Model): 0.4817 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0163 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): 0.129 Pa (0.000964 mm Hg) Log Koa (Koawin est ): 8.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E-005 Octanol/air (Koa) model: 0.00014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000842 Mackay model : 0.00186 Octanol/air (Koa) model: 0.0111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.4840 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122.2 Log Koc: 2.087 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 = 0.187 (BCF = 1.538) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 3.62E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.254E+004 hours (939.3 days) Half-Life from Model Lake : 2.46E+005 hours (1.025E+004 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.0701 1.64 1000 Water 25 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 967 hr
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