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3,4-Dimethoxy-N-[3-(3-methylphenyl)-4-oxo-4H-thiochromen-2-yl]benzamide
Cc1cccc(c1)c2c(=O)c3ccccc3sc2NC(=O)c4ccc(c(c4)OC)OC
InChI=1S/C25H21NO4S/c1-15-7-6-8-16(13-15)22-23(27)18-9-4-5-10-21(18)31-25(22)26-24(28)17-11-12-19(29-2)20(14-17)30-3/h4-14H,1-3H3,(H,26,28)
QQJVANBGKSAVQU-UHFFFAOYSA-N
CSID:4077308, http://www.chemspider.com/Chemical-Structure.4077308.html (accessed 05:33, Jul 6, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.01 (Adapted Stein & Brown method) Melting Pt (deg C): 271.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-014 (Modified Grain method) Subcooled liquid VP: 1.45E-011 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): 0.04335 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.628E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -13.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0776 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9778 (months ) Biowin4 (Primary Survey Model) : 3.4941 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1959 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3483 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): 1.93E-009 Pa (1.45E-011 mm Hg) Log Koa (Koawin est ): 18.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+003 Octanol/air (Koa) model: 9.06E+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 = 63.5968 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.018 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 5.587E+004 Log Koc: 4.747 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 = 2.655 (BCF = 451.8) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 1.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.504E+011 hours (2.71E+010 days) Half-Life from Model Lake : 7.095E+012 hours (2.956E+011 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.000701 3.09 1000 Water 4.28 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 33.3 1.3e+004 0 Persistence Time: 4.17e+003 hr
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