N-[6-(2-Methyl-2-propanyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-phenylacetamide
CC(C)(C)C1CCc2c(sc(n2)NC(=O)Cc3ccccc3)C1
InChI=1S/C19H24N2OS/c1-19(2,3)14-9-10-15-16(12-14)23-18(20-15)21-17(22)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21,22)
GZJKKXLOKVVEOI-UHFFFAOYSA-N
CSID:13144899, http://www.chemspider.com/Chemical-Structure.13144899.html (accessed 00:35, Apr 20, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.58 (Adapted Stein & Brown method) Melting Pt (deg C): 204.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-010 (Modified Grain method) Subcooled liquid VP: 7.12E-008 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): 0.166 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.312E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -9.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8001 Biowin2 (Non-Linear Model) : 0.8440 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1541 (months ) Biowin4 (Primary Survey Model) : 3.3622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0126 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0061 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): 9.49E-006 Pa (7.12E-008 mm Hg) Log Koa (Koawin est ): 14.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.5682 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.483 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.882E+005 Log Koc: 5.275 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 = 3.539 (BCF = 3458) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 1.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.591E+007 hours (2.746E+006 days) Half-Life from Model Lake : 7.19E+008 hours (2.996E+007 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00088 1.65 1000 Water 4.1 1.44e+003 1000 Soil 60.8 2.88e+003 1000 Sediment 35.1 1.3e+004 0 Persistence Time: 4.23e+003 hr
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