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3-(1,3-Benzothiazol-2-yl)-7-hydroxy-6-propyl-4H-chromen-4-one
CCCc1cc2c(cc1O)occ(c2=O)c3nc4ccccc4s3
InChI=1S/C19H15NO3S/c1-2-5-11-8-12-16(9-15(11)21)23-10-13(18(12)22)19-20-14-6-3-4-7-17(14)24-19/h3-4,6-10,21H,2,5H2,1H3
XUODZRDJDWJEAI-UHFFFAOYSA-N
CSID:4552858, http://www.chemspider.com/Chemical-Structure.4552858.html (accessed 01:05, Apr 26, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.55 (Adapted Stein & Brown method) Melting Pt (deg C): 217.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-011 (Modified Grain method) Subcooled liquid VP: 1.72E-009 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): 2.544 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.618E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -13.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8961 Biowin2 (Non-Linear Model) : 0.8174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3545 (weeks-months) Biowin4 (Primary Survey Model) : 3.3870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1352 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1185 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): 2.29E-007 Pa (1.72E-009 mm Hg) Log Koa (Koawin est ): 18.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.1 Octanol/air (Koa) model: 6.35E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.6010 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.536 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.654E+004 Log Koc: 4.937 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 = 2.105 (BCF = 127.3) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 5.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.121E+012 hours (8.838E+010 days) Half-Life from Model Lake : 2.314E+013 hours (9.642E+011 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 2.47e-006 0.76 1000 Water 9.29 900 1000 Soil 79 1.8e+003 1000 Sediment 11.7 8.1e+003 0 Persistence Time: 2.08e+003 hr
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