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[4-Amino-2-(methylamino)-1,3-thiazol-5-yl](4-fluorophenyl)methanone
CNc1nc(c(s1)C(=O)c2ccc(cc2)F)N
InChI=1S/C11H10FN3OS/c1-14-11-15-10(13)9(17-11)8(16)6-2-4-7(12)5-3-6/h2-5H,13H2,1H3,(H,14,15)
MWNUOHNKBGUZFF-UHFFFAOYSA-N
CSID:3965448, http://www.chemspider.com/Chemical-Structure.3965448.html (accessed 05:14, Jun 18, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.27 (Adapted Stein & Brown method) Melting Pt (deg C): 160.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-007 (Modified Grain method) Subcooled liquid VP: 1.51E-005 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): 661.3 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.050E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -13.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6427 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9446 (months ) Biowin4 (Primary Survey Model) : 3.2597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1824 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5727 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): 0.00201 Pa (1.51E-005 mm Hg) Log Koa (Koawin est ): 15.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00149 Octanol/air (Koa) model: 877 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0511 Mackay model : 0.107 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8913 E-12 cm3/molecule-sec Half-Life = 2.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 614.6 Log Koc: 2.789 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 = -0.146 (BCF = 0.715) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 4.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.1E+012 hours (8.749E+010 days) Half-Life from Model Lake : 2.291E+013 hours (9.544E+011 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 3.74e-009 52.5 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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