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Ethyl [2-({2-[(9,10-dioxo-9,10-dihydro-1-anthracenyl)amino]-2-oxoethyl}sulfanyl)-1,3-thiazol-4-yl]acetate
CCOC(=O)Cc1csc(n1)SCC(=O)Nc2cccc3c2C(=O)c4ccccc4C3=O
InChI=1S/C23H18N2O5S2/c1-2-30-19(27)10-13-11-31-23(24-13)32-12-18(26)25-17-9-5-8-16-20(17)22(29)15-7-4-3-6-14(15)21(16)28/h3-9,11H,2,10,12H2,1H3,(H,25,26)
VZZMTTGKPLKTNK-UHFFFAOYSA-N
CSID:4014716, http://www.chemspider.com/Chemical-Structure.4014716.html (accessed 03:52, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.18 (Adapted Stein & Brown method) Melting Pt (deg C): 298.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-016 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 0.002799 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.597E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -21.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9781 Biowin2 (Non-Linear Model) : 0.9441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1344 (months ) Biowin4 (Primary Survey Model) : 3.4961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1393 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2565 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): 5.89E-011 Pa (4.42E-013 mm Hg) Log Koa (Koawin est ): 26.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.09E+004 Octanol/air (Koa) model: 5.93E+013 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 = 14.3614 E-12 cm3/molecule-sec Half-Life = 0.745 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.937 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 : 2873 Log Koc: 3.458 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.528 (BCF = 337.2) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 1.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.552E+019 hours (2.73E+018 days) Half-Life from Model Lake : 7.148E+020 hours (2.978E+019 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 3.05e-010 17.9 1000 Water 4.99 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 3.9e+003 hr
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