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- Double-bond stereo
(7Z)-7-(4-Ethoxybenzylidene)-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one
CCOc1ccc(cc1)/C=c\2/c(=O)n3c(=NCN(C3)c4cccc(c4)C(F)(F)F)s2
InChI=1S/C21H18F3N3O2S/c1-2-29-17-8-6-14(7-9-17)10-18-19(28)27-13-26(12-25-20(27)30-18)16-5-3-4-15(11-16)21(22,23)24/h3-11H,2,12-13H2,1H3/b18-10-
NMFYWAOXJVQVGT-ZDLGFXPLSA-N
CSID:1294264, http://www.chemspider.com/Chemical-Structure.1294264.html (accessed 01:21, Jun 1, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.02 (Adapted Stein & Brown method) Melting Pt (deg C): 227.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-011 (Modified Grain method) Subcooled liquid VP: 4.47E-009 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): 0.2066 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.364E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -8.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1576 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3612 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1270 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7592 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): 5.96E-007 Pa (4.47E-009 mm Hg) Log Koa (Koawin est ): 13.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.03 Octanol/air (Koa) model: 10 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.9830 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.339E+005 Log Koc: 5.524 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 = 2.873 (BCF = 745.8) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 2.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.652E+007 hours (1.939E+006 days) Half-Life from Model Lake : 5.075E+008 hours (2.115E+007 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00668 1.78 1000 Water 4.23 4.32e+003 1000 Soil 86.8 8.64e+003 1000 Sediment 9 3.89e+004 0 Persistence Time: 6.72e+003 hr
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