Try beta.chemspider
3-Methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
Cc1c(sc2n1cc(n2)c3ccccc3)C(=O)O
InChI=1S/C13H10N2O2S/c1-8-11(12(16)17)18-13-14-10(7-15(8)13)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)
PLPFFNBQLCHDKH-UHFFFAOYSA-N
CSID:604048, http://www.chemspider.com/Chemical-Structure.604048.html (accessed 05:01, Jul 6, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.20 (Adapted Stein & Brown method) Melting Pt (deg C): 205.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.92E-010 (Modified Grain method) Subcooled liquid VP: 6.48E-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): 12.74 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.113E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -12.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9842 Biowin2 (Non-Linear Model) : 0.9843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6634 (weeks-months) Biowin4 (Primary Survey Model) : 3.4192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4114 Biowin6 (MITI Non-Linear Model): 0.1888 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3755 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): 8.64E-006 Pa (6.48E-008 mm Hg) Log Koa (Koawin est ): 15.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.347 Octanol/air (Koa) model: 1.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4772 E-12 cm3/molecule-sec Half-Life = 1.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 326.9 Log Koc: 2.514 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: 3.77 (estimated) Volatilization from Water: Henry LC: 2.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.502E+010 hours (1.876E+009 days) Half-Life from Model Lake : 4.912E+011 hours (2.046E+010 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 2.99e-006 30.3 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.54 8.1e+003 0 Persistence Time: 1.86e+003 hr
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