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N-(4,5-Dihydronaphtho[1,2-d][1,3]thiazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
COc1ccc(cc1OC)CC(=O)Nc2nc-3c(s2)CCc4c3cccc4
InChI=1S/C21H20N2O3S/c1-25-16-9-7-13(11-17(16)26-2)12-19(24)22-21-23-20-15-6-4-3-5-14(15)8-10-18(20)27-21/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,23,24)
DQNMDJGZWFZNHS-UHFFFAOYSA-N
CSID:968152, http://www.chemspider.com/Chemical-Structure.968152.html (accessed 03:42, May 15, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.24 (Adapted Stein & Brown method) Melting Pt (deg C): 239.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-012 (Modified Grain method) Subcooled liquid VP: 8.94E-010 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): 1.15 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.854E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -13.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1497 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0382 (months ) Biowin4 (Primary Survey Model) : 3.5214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0640 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5665 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): 1.19E-007 Pa (8.94E-010 mm Hg) Log Koa (Koawin est ): 18.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.2 Octanol/air (Koa) model: 2.62E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.6335 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.998 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.546E+005 Log Koc: 5.189 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 = 2.497 (BCF = 314) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 3.24E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.525E+012 hours (1.469E+011 days) Half-Life from Model Lake : 3.845E+013 hours (1.602E+012 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 2.37e-006 1 1000 Water 8.29 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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