Try beta.chemspider
N-(2,5-Dimethylphenyl)-N'-{2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}ethanediamide
O=C(Nc1cc(ccc1C)C)C(=O)NCCc2sc(nc2C)c3ccc(F)cc3
InChI=1S/C22H22FN3O2S/c1-13-4-5-14(2)18(12-13)26-21(28)20(27)24-11-10-19-15(3)25-22(29-19)16-6-8-17(23)9-7-16/h4-9,12H,10-11H2,1-3H3,(H,24,27)(H,26,28)
LMHFNLSPMUVJDT-UHFFFAOYSA-N
CSID:5551862, http://www.chemspider.com/Chemical-Structure.5551862.html (accessed 01:15, May 10, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.05 (Adapted Stein & Brown method) Melting Pt (deg C): 283.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-015 (Modified Grain method) Subcooled liquid VP: 3.36E-012 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): 0.118 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9886 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.138E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -14.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3806 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4751 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4042 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0658 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1788 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): 4.48E-010 Pa (3.36E-012 mm Hg) Log Koa (Koawin est ): 19.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7E+003 Octanol/air (Koa) model: 4.17E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.4267 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.737E+004 Log Koc: 4.675 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 = 3.216 (BCF = 1643) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 1.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.71E+012 hours (2.796E+011 days) Half-Life from Model Lake : 7.32E+013 hours (3.05E+012 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.000133 1.7 1000 Water 2.76 4.32e+003 1000 Soil 80.9 8.64e+003 1000 Sediment 16.3 3.89e+004 0 Persistence Time: 9.65e+003 hr
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