5-Methoxy-3-methyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}-1-benzofuran-2-carboxamide
Cc1c2cc(ccc2oc1C(=O)Nc3ncc(s3)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-])OC
InChI=1S/C20H15N3O7S2/c1-11-15-9-13(29-2)5-8-16(15)30-18(11)19(24)22-20-21-10-17(31-20)32(27,28)14-6-3-12(4-7-14)23(25)26/h3-10H,1-2H3,(H,21,22,24)
WSYKSFQLLPSLRT-UHFFFAOYSA-N
CSID:1849181, http://www.chemspider.com/Chemical-Structure.1849181.html (accessed 11:32, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.68 (Adapted Stein & Brown method) Melting Pt (deg C): 304.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-016 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 0.2413 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046293 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.666E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -19.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6138 Biowin2 (Non-Linear Model) : 0.3304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7961 (months ) Biowin4 (Primary Survey Model) : 3.2703 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4546 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9826 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): 2.57E-011 Pa (1.93E-013 mm Hg) Log Koa (Koawin est ): 23.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+005 Octanol/air (Koa) model: 3.84E+010 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 = 128.9266 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.996 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 : 2.881E+004 Log Koc: 4.460 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 = 2.232 (BCF = 170.6) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.01E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.261E+018 hours (5.256E+016 days) Half-Life from Model Lake : 1.376E+019 hours (5.734E+017 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 5.15e-008 1.99 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
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