4-(1-Azepanylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
O=S(=O)(N1CCCCCC1)c2ccc(cc2)C(=O)Nc3nc4c5c(SCc4s3)cccc5 CopyCopied
InChI=1S/C23H23N3O3S3/c27-22(25-23-24-21-18-7-3-4-8-19(18)30-15-20(21)31-23)16-9-11-17(12-10-16)32(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-15H2,(H,24,25,27) CopyCopied
NELUSUIEXQVETD-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.72 (Adapted Stein & Brown method) Melting Pt (deg C): 311.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-017 (Modified Grain method) Subcooled liquid VP: 8.61E-014 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): 0.0009978 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.401E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -16.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7265 Biowin2 (Non-Linear Model) : 0.2322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0718 (months ) Biowin4 (Primary Survey Model) : 3.3525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4776 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2226 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): 1.15E-011 Pa (8.61E-014 mm Hg) Log Koa (Koawin est ): 22.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+005 Octanol/air (Koa) model: 7.43E+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 = 45.0660 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.848 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 : 5.626E+005 Log Koc: 5.750 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 = 3.662 (BCF = 4592) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 3.69E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.497E+015 hours (1.457E+014 days) Half-Life from Model Lake : 3.814E+016 hours (1.589E+015 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 2.75e-005 5.7 1000 Water 3.43 1.44e+003 1000 Soil 57.1 2.88e+003 1000 Sediment 39.4 1.3e+004 0 Persistence Time: 4.6e+003 hr
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