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N-[2-Methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-9H-xanthene-9-carboxamide
Cc1ccc(cc1NC(=O)C2c3ccccc3Oc4c2cccc4)c5nc6cccnc6s5
InChI=1S/C27H19N3O2S/c1-16-12-13-17(26-30-20-9-6-14-28-27(20)33-26)15-21(16)29-25(31)24-18-7-2-4-10-22(18)32-23-11-5-3-8-19(23)24/h2-15,24H,1H3,(H,29,31)
UGZBLEJEPMRJSI-UHFFFAOYSA-N
CSID:13087049, http://www.chemspider.com/Chemical-Structure.13087049.html (accessed 02:01, Jul 8, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.21 (Adapted Stein & Brown method) Melting Pt (deg C): 300.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-016 (Modified Grain method) Subcooled liquid VP: 3.67E-013 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): 0.001806 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0075671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -17.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9849 Biowin2 (Non-Linear Model) : 0.9381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9437 (months ) Biowin4 (Primary Survey Model) : 3.3447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1566 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3429 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): 4.89E-011 Pa (3.67E-013 mm Hg) Log Koa (Koawin est ): 23.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13E+004 Octanol/air (Koa) model: 8.34E+010 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 = 52.0362 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.467 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.294E+007 Log Koc: 7.633 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 = 3.636 (BCF = 4328) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 3.07E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.043E+016 hours (1.685E+015 days) Half-Life from Model Lake : 4.411E+017 hours (1.838E+016 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 5.06e-007 4.93 1000 Water 3.54 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 38.6 1.3e+004 0 Persistence Time: 4.54e+003 hr
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