Try beta.chemspider
2-[5-(4-Phenyl-1,3-thiazol-2-yl)-2-thienyl]pyridine
c1ccc(cc1)c2csc(n2)c3ccc(s3)c4ccccn4
InChI=1S/C18H12N2S2/c1-2-6-13(7-3-1)15-12-21-18(20-15)17-10-9-16(22-17)14-8-4-5-11-19-14/h1-12H
GWHGWZTULBHPJF-UHFFFAOYSA-N
CSID:2089414, http://www.chemspider.com/Chemical-Structure.2089414.html (accessed 02:16, Jul 7, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.52 (Adapted Stein & Brown method) Melting Pt (deg C): 214.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-010 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 0.589 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.546E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5685 Biowin2 (Non-Linear Model) : 0.2009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2989 (weeks-months) Biowin4 (Primary Survey Model) : 3.3716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1760 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5502 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): 2.99E-006 Pa (2.24E-008 mm Hg) Log Koa (Koawin est ): 15.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5951 E-12 cm3/molecule-sec Half-Life = 0.608 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.295 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.23E+005 Log Koc: 5.718 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 = 3.086 (BCF = 1219) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.521E+008 hours (3.55E+007 days) Half-Life from Model Lake : 9.295E+009 hours (3.873E+008 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.000437 14.6 1000 Water 8.52 900 1000 Soil 75.1 1.8e+003 1000 Sediment 16.4 8.1e+003 0 Persistence Time: 2.19e+003 hr
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