- Double-bond stereo
Methyl (2Z)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)-4-pyrimidinyl]oxy}methyl)phenyl]-3-methoxyacrylate
O=C(OC)/C(=C\OC)c1ccccc1COc2nc(OC(C)C)nc(c2)C(F)(F)F
InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11-
MXWAGQASUDSFBG-PTNGSMBKSA-N
CSID:8399790, http://www.chemspider.com/Chemical-Structure.8399790.html (accessed 10:31, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.11 (Adapted Stein & Brown method) Melting Pt (deg C): 186.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) Subcooled liquid VP: 6.5E-007 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): 0.2086 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.649 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 : 7.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.550E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -8.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1148 Biowin2 (Non-Linear Model) : 0.0274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7592 (months ) Biowin4 (Primary Survey Model) : 3.3316 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1740 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0646 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): 8.67E-005 Pa (6.5E-007 mm Hg) Log Koa (Koawin est ): 13.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0346 Octanol/air (Koa) model: 3.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.556 Mackay model : 0.735 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.2412 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.909 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): 0.645 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2104 Log Koc: 3.323 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 = 2.909 (BCF = 810.4) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 7.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.612E+007 hours (6.717E+005 days) Half-Life from Model Lake : 1.759E+008 hours (7.327E+006 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.000842 1.55 1000 Water 7.28 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.1 1.3e+004 0 Persistence Time: 3.16e+003 hr
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