- Double-bond stereo
4-{[(Z)-(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
c1ccc2c(c1)/C(=C/Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)/C(=O)N2
InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-
BOMPRXSVSIPRDT-PTNGSMBKSA-N
CSID:4450815, http://www.chemspider.com/Chemical-Structure.4450815.html (accessed 18:04, Apr 19, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.43 (Adapted Stein & Brown method) Melting Pt (deg C): 276.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method) Subcooled liquid VP: 7.69E-012 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): 89.86 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.468E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -19.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5343 Biowin2 (Non-Linear Model) : 0.1341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1295 (months ) Biowin4 (Primary Survey Model) : 3.3699 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4160 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0374 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): 1.03E-009 Pa (7.69E-012 mm Hg) Log Koa (Koawin est ): 20.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E+003 Octanol/air (Koa) model: 1.61E+008 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 = 98.1029 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.308 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 8.661E+004 Log Koc: 4.938 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 = 0.690 (BCF = 4.902) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 2.41E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.849E+017 hours (2.021E+016 days) Half-Life from Model Lake : 5.29E+018 hours (2.204E+017 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 4.34e-009 2.18 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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