- Double-bond stereo
Methyl (2E)-3-methoxy-2-[2-({[6-(trifluoromethyl)-2-pyridinyl]oxy}methyl)phenyl]acrylate
CO/C=C(\c1ccccc1COc2cccc(n2)C(F)(F)F)/C(=O)OC
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+
IBSNKSODLGJUMQ-SDNWHVSQSA-N
CSID:9460644, http://www.chemspider.com/Chemical-Structure.9460644.html (accessed 05:20, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.81 (Adapted Stein & Brown method) Melting Pt (deg C): 150.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-007 (Modified Grain method) Subcooled liquid VP: 8.4E-006 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): 3.6 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.028E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -8.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1436 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7337 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1873 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6618 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): 0.00112 Pa (8.4E-006 mm Hg) Log Koa (Koawin est ): 11.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00268 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0882 Mackay model : 0.176 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4567 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.494 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9562 Log Koc: 3.981 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.123 (BCF = 132.6) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 1.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.875E+006 hours (2.448E+005 days) Half-Life from Model Lake : 6.409E+007 hours (2.67E+006 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.000366 1.72 1000 Water 4.53 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.791 3.89e+004 0 Persistence Time: 7.68e+003 hr
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