Try beta.chemspider
(2-Methyl-4-phenyl-1,3-thiazol-5-yl)acetic acid
Cc1nc(c(s1)CC(=O)O)c2ccccc2
InChI=1S/C12H11NO2S/c1-8-13-12(9-5-3-2-4-6-9)10(16-8)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)
KNTHNSIRLQYLHR-UHFFFAOYSA-N
CSID:186249, http://www.chemspider.com/Chemical-Structure.186249.html (accessed 21:38, Jun 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.53 (Adapted Stein & Brown method) Melting Pt (deg C): 165.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-007 (Modified Grain method) Subcooled liquid VP: 7.63E-006 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): 331.8 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 225.25 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 : 2.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.553E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -9.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9466 Biowin2 (Non-Linear Model) : 0.9642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9206 (weeks ) Biowin4 (Primary Survey Model) : 3.7646 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2261 Biowin6 (MITI Non-Linear Model): 0.0919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2703 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): 0.00102 Pa (7.63E-006 mm Hg) Log Koa (Koawin est ): 12.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00295 Octanol/air (Koa) model: 1.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0963 Mackay model : 0.191 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1438 E-12 cm3/molecule-sec Half-Life = 1.741 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 886.6 Log Koc: 2.948 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 = 0.500 (BCF = 3.162) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 2.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.362E+008 hours (1.401E+007 days) Half-Life from Model Lake : 3.667E+009 hours (1.528E+008 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 5.38e-005 41.8 1000 Water 17.6 360 1000 Soil 82.2 720 1000 Sediment 0.184 3.24e+003 0 Persistence Time: 765 hr
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