Try beta.chemspider
6-{[(5-Methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
COc1ccc(cc1)Nc2nc(nc(n2)N)CSc3nc4cc(ccc4s3)OC
InChI=1S/C19H18N6O2S2/c1-26-12-5-3-11(4-6-12)21-18-24-16(23-17(20)25-18)10-28-19-22-14-9-13(27-2)7-8-15(14)29-19/h3-9H,10H2,1-2H3,(H3,20,21,23,24,25)
ZKYPKFLCRYQRKK-UHFFFAOYSA-N
CSID:1638272, http://www.chemspider.com/Chemical-Structure.1638272.html (accessed 05:15, May 15, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.60 (Adapted Stein & Brown method) Melting Pt (deg C): 263.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-013 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 0.1135 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.944E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -17.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3503 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6246 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1123 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3622 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2763 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): 5.52E-009 Pa (4.14E-011 mm Hg) Log Koa (Koawin est ): 22.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 543 Octanol/air (Koa) model: 3.56E+009 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 = 179.2277 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.716 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 : 2.077E+005 Log Koc: 5.317 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 = 2.826 (BCF = 670.4) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.69E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.155E+015 hours (2.981E+014 days) Half-Life from Model Lake : 7.805E+016 hours (3.252E+015 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 9.53e-009 1.43 1000 Water 2.9 4.32e+003 1000 Soil 83 8.64e+003 1000 Sediment 14.1 3.89e+004 0 Persistence Time: 9.47e+003 hr
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