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N-(5-Acetamido-2-methoxyphenyl)-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CC(=O)Nc1ccc(c(c1)NC(=O)CCn2c3ccccc3sc2=O)OC
InChI=1S/C19H19N3O4S/c1-12(23)20-13-7-8-16(26-2)14(11-13)21-18(24)9-10-22-15-5-3-4-6-17(15)27-19(22)25/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,24)
QNVBVVIPFHZLDS-UHFFFAOYSA-N
CSID:2488748, http://www.chemspider.com/Chemical-Structure.2488748.html (accessed 00:57, Jul 6, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.26 (Adapted Stein & Brown method) Melting Pt (deg C): 289.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-015 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 174.2 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.716E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -14.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1958 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1341 (months ) Biowin4 (Primary Survey Model) : 3.9733 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1276 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8968 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): 1.88E-010 Pa (1.41E-012 mm Hg) Log Koa (Koawin est ): 15.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+004 Octanol/air (Koa) model: 2.3E+003 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 = 91.8211 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.398 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 : 225.3 Log Koc: 2.353 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 = 0.504 (BCF = 3.188) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 9.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.211E+013 hours (5.047E+011 days) Half-Life from Model Lake : 1.321E+014 hours (5.506E+012 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.00112 2.8 1000 Water 33.3 1.44e+003 1000 Soil 66.6 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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