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- Double-bond stereo
(5Z)-2-[{[4-(2,6-Dimethylphenyl)-1-piperazinyl]methyl}(hydroxy)amino]-5-[2-(trifluoromethyl)benzylidene]-1,3-thiazol-4(5H)-one
Cc1cccc(c1N2CCN(CC2)CN(C3=NC(=O)/C(=C/c4ccccc4C(F)(F)F)/S3)O)C
InChI=1S/C24H25F3N4O2S/c1-16-6-5-7-17(2)21(16)30-12-10-29(11-13-30)15-31(33)23-28-22(32)20(34-23)14-18-8-3-4-9-19(18)24(25,26)27/h3-9,14,33H,10-13,15H2,1-2H3/b20-14-
HZLCXVASBAUISY-ZHZULCJRSA-N
CSID:5016373, http://www.chemspider.com/Chemical-Structure.5016373.html (accessed 11:15, May 21, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.89 (Adapted Stein & Brown method) Melting Pt (deg C): 283.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-018 (Modified Grain method) Subcooled liquid VP: 3.31E-015 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): 0.3071 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.542E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -16.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3076 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9429 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1525 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5898 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2528 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): 4.41E-013 Pa (3.31E-015 mm Hg) Log Koa (Koawin est ): 20.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8E+006 Octanol/air (Koa) model: 5.97E+007 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 = 355.9048 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.638 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 3.577E+007 Log Koc: 7.554 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 = 2.391 (BCF = 246) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 1.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.259E+015 hours (5.246E+013 days) Half-Life from Model Lake : 1.373E+016 hours (5.723E+014 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.000836 0.684 1000 Water 4.33 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 1.91 3.89e+004 0 Persistence Time: 7.42e+003 hr
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