2-Phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
c1ccc(cc1)c2ncc(s2)c3cc[nH]n3
InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
NRAHRUHGPGBWSI-UHFFFAOYSA-N
CSID:2044471, http://www.chemspider.com/Chemical-Structure.2044471.html (accessed 11:45, Oct 3, 2023)
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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.06 (Adapted Stein & Brown method) Melting Pt (deg C): 179.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-008 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 194.5 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 115.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.228E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -9.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7674 Biowin2 (Non-Linear Model) : 0.8293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7189 (weeks-months) Biowin4 (Primary Survey Model) : 3.5247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1017 Biowin6 (MITI Non-Linear Model): 0.0442 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2908 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): 0.000183 Pa (1.37E-006 mm Hg) Log Koa (Koawin est ): 11.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0164 Octanol/air (Koa) model: 0.151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.372 Mackay model : 0.568 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6655 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.897 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7523 Log Koc: 3.876 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 = 1.292 (BCF = 19.57) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.695E+007 hours (2.373E+006 days) Half-Life from Model Lake : 6.212E+008 hours (2.589E+007 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.000225 3.79 1000 Water 15.2 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.68e+003 hr
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