Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-(4-Chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
Cc1cc(ccc1O[C@@H](C)C(=O)Nc2nc(c(s2)C)C)Cl
InChI=1S/C15H17ClN2O2S/c1-8-7-12(16)5-6-13(8)20-10(3)14(19)18-15-17-9(2)11(4)21-15/h5-7,10H,1-4H3,(H,17,18,19)/t10-/m0/s1
AYJBDJRTVLOZET-JTQLQIEISA-N
CSID:785081, http://www.chemspider.com/Chemical-Structure.785081.html (accessed 10:23, Aug 1, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.41 (Adapted Stein & Brown method) Melting Pt (deg C): 199.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-009 (Modified Grain method) Subcooled liquid VP: 1.44E-007 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): 0.2702 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.306E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -11.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9166 Biowin2 (Non-Linear Model) : 0.9548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9379 (months ) Biowin4 (Primary Survey Model) : 3.2907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1726 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6031 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): 1.92E-005 Pa (1.44E-007 mm Hg) Log Koa (Koawin est ): 16.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.156 Octanol/air (Koa) model: 6.43E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.926 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9105 E-12 cm3/molecule-sec Half-Life = 0.566 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4330 Log Koc: 3.637 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 = 3.368 (BCF = 2331) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 1.78E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.928E+009 hours (2.47E+008 days) Half-Life from Model Lake : 6.467E+010 hours (2.695E+009 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 5.69e-006 13.6 1000 Water 4.99 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 3.9e+003 hr
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