- Double-bond stereo
2-[(3-Methylphenyl)amino]-2-oxoethyl 2-{[(1E)-4,4,4-trifluoro-3-oxo-1-buten-1-yl]amino}benzoate
Cc1cccc(c1)NC(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F
InChI=1S/C20H17F3N2O4/c1-13-5-4-6-14(11-13)25-18(27)12-29-19(28)15-7-2-3-8-16(15)24-10-9-17(26)20(21,22)23/h2-11,24H,12H2,1H3,(H,25,27)/b10-9+
YDGRLSBBDAVEMQ-MDZDMXLPSA-N
CSID:1747411, http://www.chemspider.com/Chemical-Structure.1747411.html (accessed 23:48, Apr 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.63 (Adapted Stein & Brown method) Melting Pt (deg C): 224.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-011 (Modified Grain method) Subcooled liquid VP: 6.13E-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): 0.9928 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.402E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -14.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2457 Biowin2 (Non-Linear Model) : 0.0310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6419 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2223 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1548 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4859 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): 8.17E-007 Pa (6.13E-009 mm Hg) Log Koa (Koawin est ): 18.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.67 Octanol/air (Koa) model: 6.4E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.9172 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 82.0212 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.647 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4165 Log Koc: 3.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.410 (BCF = 257.3) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 1.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.146E+013 hours (4.774E+011 days) Half-Life from Model Lake : 1.25E+014 hours (5.208E+012 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 3.71e-008 3.26 1000 Water 4.01 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.91 3.89e+004 0 Persistence Time: 8.15e+003 hr
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