- Double-bond stereo
(3E)-3-(1,3-Benzothiazol-2(3H)-ylidene)-8-{[bis(2-hydroxyethyl)amino]methyl}-2H-chromene-2,7(3H)-dione
c1ccc2c(c1)N/C(=c\3/cc4c(=C(C(=O)C=C4)CN(CCO)CCO)oc3=O)/S2
InChI=1S/C21H20N2O5S/c24-9-7-23(8-10-25)12-15-17(26)6-5-13-11-14(21(27)28-19(13)15)20-22-16-3-1-2-4-18(16)29-20/h1-6,11,22,24-25H,7-10,12H2/b20-14+
WMYQOTDDZVUUFR-XSFVSMFZSA-N
CSID:4597095, http://www.chemspider.com/Chemical-Structure.4597095.html (accessed 16:09, Dec 1, 2023)
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) = -0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.06 (Adapted Stein & Brown method) Melting Pt (deg C): 279.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-018 (Modified Grain method) Subcooled liquid VP: 1.26E-015 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): 5.84e+004 log Kow used: -0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.794E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.41 (KowWin est) Log Kaw used: -17.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6106 Biowin2 (Non-Linear Model) : 0.2467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3356 (weeks-months) Biowin4 (Primary Survey Model) : 3.3219 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3248 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9434 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): 1.68E-013 Pa (1.26E-015 mm Hg) Log Koa (Koawin est ): 16.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+007 Octanol/air (Koa) model: 1.63E+004 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 = 216.1293 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.122500 E-17 cm3/molecule-sec Half-Life = 0.540 Days (at 7E11 mol/cm3) Half-Life = 12.958 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 : 17.87 Log Koc: 1.252 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 = 0.500 (BCF = 3.162) log Kow used: -0.41 (estimated) Volatilization from Water: Henry LC: 1.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.315E+015 hours (3.465E+014 days) Half-Life from Model Lake : 9.071E+016 hours (3.78E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00271 1.09 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0894 8.1e+003 0 Persistence Time: 957 hr
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