- Double-bond stereo
(2E)-3-Phenyl-N-{5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}acrylamide
c1ccc(cc1)/C=C/C(=O)Nc2ncc(s2)Cc3cccc(c3)C(F)(F)F
InChI=1S/C20H15F3N2OS/c21-20(22,23)16-8-4-7-15(11-16)12-17-13-24-19(27-17)25-18(26)10-9-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,24,25,26)/b10-9+
IFFUNMRNWTURAQ-MDZDMXLPSA-N
CSID:948251, http://www.chemspider.com/Chemical-Structure.948251.html (accessed 10:55, Dec 6, 2023)
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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.59 (Adapted Stein & Brown method) Melting Pt (deg C): 219.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.15E-011 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 0.02452 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.907E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -11.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4351 Biowin2 (Non-Linear Model) : 0.0427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7208 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2258 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7367 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): 1.47E-006 Pa (1.1E-008 mm Hg) Log Koa (Koawin est ): 17.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05 Octanol/air (Koa) model: 8.39E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9397 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 31.5997 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.435 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.062 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.821E+005 Log Koc: 5.893 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 = 3.960 (BCF = 9116) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 8.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.439E+010 hours (5.995E+008 days) Half-Life from Model Lake : 1.57E+011 hours (6.54E+009 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 9.75e-006 6.63 1000 Water 1.14 4.32e+003 1000 Soil 60 8.64e+003 1000 Sediment 38.9 3.89e+004 0 Persistence Time: 1.31e+004 hr
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