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8-Chloro-N-(4-fluorophenyl)imidazo[1,2-b][1,4,2]benzodithiazine-7-carboxamide 5,5-dioxide
c1cc(ccc1NC(=O)c2cc3c(cc2Cl)Sc4nccn4S3(=O)=O)F
InChI=1S/C16H9ClFN3O3S2/c17-12-8-13-14(26(23,24)21-6-5-19-16(21)25-13)7-11(12)15(22)20-10-3-1-9(18)2-4-10/h1-8H,(H,20,22)
ILCWJYAIRMWYBD-UHFFFAOYSA-N
CSID:343376, http://www.chemspider.com/Chemical-Structure.343376.html (accessed 18:11, May 18, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.18 (Adapted Stein & Brown method) Melting Pt (deg C): 267.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-014 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 0.3892 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.389E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -15.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2303 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6235 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3085 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2942 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8975 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): 3.29E-009 Pa (2.47E-011 mm Hg) Log Koa (Koawin est ): 19.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 911 Octanol/air (Koa) model: 2.67E+006 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 = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 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 : 1864 Log Koc: 3.271 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 = 1.751 (BCF = 56.38) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 3.4E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.49E+014 hours (1.454E+013 days) Half-Life from Model Lake : 3.808E+015 hours (1.587E+014 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 4.47e-007 1.28 1000 Water 5.86 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.264 3.89e+004 0 Persistence Time: 6.97e+003 hr
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