Ethyl 4-[(7-fluoro-1,1-dioxido-1,4,2-benzodithiazin-3-yl)amino]benzoate
CCOC(=O)c1ccc(cc1)NC2=NS(=O)(=O)c3cc(ccc3S2)F
InChI=1S/C16H13FN2O4S2/c1-2-23-15(20)10-3-6-12(7-4-10)18-16-19-25(21,22)14-9-11(17)5-8-13(14)24-16/h3-9H,2H2,1H3,(H,18,19)
IVEGGDGGKKSMJF-UHFFFAOYSA-N
CSID:1808191, http://www.chemspider.com/Chemical-Structure.1808191.html (accessed 13:39, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.35 (Adapted Stein & Brown method) Melting Pt (deg C): 213.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-010 (Modified Grain method) Subcooled liquid VP: 2.54E-008 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): 54.53 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.313E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -10.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3031 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9568 (months ) Biowin4 (Primary Survey Model) : 3.4329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1088 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0085 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): 3.39E-006 Pa (2.54E-008 mm Hg) Log Koa (Koawin est ): 12.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.886 Octanol/air (Koa) model: 0.628 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3587 E-12 cm3/molecule-sec Half-Life = 0.654 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6814 Log Koc: 3.833 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.194E-004 L/mol-sec Kb Half-Life at pH 8: 35.456 years Kb Half-Life at pH 7: 354.562 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.986 (BCF = 9.689) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 1.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.716E+008 hours (3.215E+007 days) Half-Life from Model Lake : 8.417E+009 hours (3.507E+008 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 0.000485 15.7 1000 Water 19.4 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 0.0985 1.3e+004 0 Persistence Time: 2.08e+003 hr
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