Try beta.chemspider
N-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]nicotinamide
c1cc(cnc1)C(=O)Nc2nc(cs2)c3ccc(cc3)F
InChI=1S/C15H10FN3OS/c16-12-5-3-10(4-6-12)13-9-21-15(18-13)19-14(20)11-2-1-7-17-8-11/h1-9H,(H,18,19,20)
CKYYJTFNFCOQCW-UHFFFAOYSA-N
CSID:596523, http://www.chemspider.com/Chemical-Structure.596523.html (accessed 05:59, Jul 9, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.65 (Adapted Stein & Brown method) Melting Pt (deg C): 208.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-010 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 21.79 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 636.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.742E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -14.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1494 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8624 (months ) Biowin4 (Primary Survey Model) : 3.6160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0061 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0504 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): 6.31E-006 Pa (4.73E-008 mm Hg) Log Koa (Koawin est ): 17.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.476 Octanol/air (Koa) model: 1E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0196 E-12 cm3/molecule-sec Half-Life = 3.542 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.204E+004 Log Koc: 4.081 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 = 1.784 (BCF = 60.79) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 1.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.931E+012 hours (4.138E+011 days) Half-Life from Model Lake : 1.083E+014 hours (4.514E+012 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 1.35e-008 85 1000 Water 9.83 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.43 1.3e+004 0 Persistence Time: 2.76e+003 hr
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