N-([1,3]Dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl(tetrahydro-2-furanylmethyl)sulfamoyl]benzamide
CN(CC1CCCO1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nc4cc5c(cc4s3)OCO5
InChI=1S/C21H21N3O6S2/c1-24(11-14-3-2-8-28-14)32(26,27)15-6-4-13(5-7-15)20(25)23-21-22-16-9-17-18(30-12-29-17)10-19(16)31-21/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,22,23,25)
JICAPKLAVDAQFT-UHFFFAOYSA-N
CSID:4470249, http://www.chemspider.com/Chemical-Structure.4470249.html (accessed 23:18, Mar 28, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.15 (Adapted Stein & Brown method) Melting Pt (deg C): 293.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-016 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 2.115 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.464E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -20.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1680 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0164 (months ) Biowin4 (Primary Survey Model) : 3.4233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1903 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1350 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): 1.09E-010 Pa (8.18E-013 mm Hg) Log Koa (Koawin est ): 22.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+004 Octanol/air (Koa) model: 7.16E+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 = 35.3377 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.632 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 : 269.9 Log Koc: 2.431 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 = 0.715 (BCF = 5.189) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 5.8E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.204E+019 hours (9.182E+017 days) Half-Life from Model Lake : 2.404E+020 hours (1.002E+019 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 1.07e-009 7.26 1000 Water 26.8 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.75e+003 hr
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