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5-(4-Methoxyphenyl)-3,9-dimethyl-7H-furo[3,2-g]chromene-7-thione
Cc1coc2c1cc3c(cc(=S)oc3c2C)c4ccc(cc4)OC
InChI=1S/C20H16O3S/c1-11-10-22-19-12(2)20-17(8-15(11)19)16(9-18(24)23-20)13-4-6-14(21-3)7-5-13/h4-10H,1-3H3
ZGPODDICIBCWSC-UHFFFAOYSA-N
CSID:21372213, http://www.chemspider.com/Chemical-Structure.21372213.html (accessed 05:50, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.93 (Adapted Stein & Brown method) Melting Pt (deg C): 211.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-010 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 1.461 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.077322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.756E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -6.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8286 Biowin2 (Non-Linear Model) : 0.8367 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2479 (months ) Biowin4 (Primary Survey Model) : 3.3024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0454 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4551 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): 4.13E-006 Pa (3.1E-008 mm Hg) Log Koa (Koawin est ): 10.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.726 Octanol/air (Koa) model: 0.00767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.38 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.2188 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.986 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.478E+004 Log Koc: 4.394 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 = 2.644 (BCF = 440.8) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.71E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.28E+004 hours (2617 days) Half-Life from Model Lake : 6.853E+005 hours (2.855E+004 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.0125 0.472 1000 Water 12.4 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 8.4 1.3e+004 0 Persistence Time: 1.77e+003 hr
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