Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-3-(4-{[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid
O=C(O)[C@@H](OCC)Cc3c(cc(OCc1nc(sc1)c2ccc(Cl)cc2)cc3)C
InChI=1S/C22H22ClNO4S/c1-3-27-20(22(25)26)11-16-6-9-19(10-14(16)2)28-12-18-13-29-21(24-18)15-4-7-17(23)8-5-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1
OTUKSARQRIIQDU-FQEVSTJZSA-N
CSID:8518193, http://www.chemspider.com/Chemical-Structure.8518193.html (accessed 14:19, Apr 23, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.90 (Adapted Stein & Brown method) Melting Pt (deg C): 244.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-012 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 0.06749 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11316 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.777E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -13.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3261 Biowin2 (Non-Linear Model) : 0.0107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1862 (months ) Biowin4 (Primary Survey Model) : 3.3751 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1939 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9424 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): 6.71E-008 Pa (5.03E-010 mm Hg) Log Koa (Koawin est ): 18.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.7 Octanol/air (Koa) model: 2.08E+006 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 = 96.1657 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.335 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 : 2.431E+004 Log Koc: 4.386 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 = 0.750 (BCF = 5.623) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.818E+011 hours (3.674E+010 days) Half-Life from Model Lake : 9.619E+012 hours (4.008E+011 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 1.17e-005 2.67 1000 Water 3.36 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 4.64e+003 hr
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