- Double-bond stereo
Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy}phenyl)-3-methoxyacrylate
CO/C=C(\c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)/C(=O)OC
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
WFDXOXNFNRHQEC-GHRIWEEISA-N
CSID:2298772, http://www.chemspider.com/Chemical-Structure.2298772.html (accessed 10:37, 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) = 1.58 Log Kow (Exper. database match) = 2.50 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.22 (Adapted Stein & Brown method) Melting Pt (deg C): 228.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-010 (Modified Grain method) MP (exp database): 116 deg C VP (exp database): 8.25E-13 mm Hg at 25 deg C Subcooled liquid VP: 6.55E-012 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.61 log Kow used: 2.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 10 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.623 mg/L Wat Sol (Exper. database match) = 10.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.01E-014 atm-m3/mole Group Method: Incomplete Exper Database: 6.91E-14 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.263E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (exp database) Log Kaw used: -11.549 (exp database) Log Koa (KOAWIN v1.10 estimate): 14.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9531 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2406 (months ) Biowin4 (Primary Survey Model) : 3.5740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4085 Biowin6 (MITI Non-Linear Model): 0.0671 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0803 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): 8.73E-010 Pa (6.55E-012 mm Hg) Log Koa (Koawin est ): 14.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44E+003 Octanol/air (Koa) model: 27.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.1909 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.720 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 740.2 Log Koc: 2.869 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 = 1.225 (BCF = 16.79) log Kow used: 2.50 (expkow database) Volatilization from Water: Henry LC: 6.91E-014 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.702E+010 hours (7.091E+008 days) Half-Life from Model Lake : 1.856E+011 hours (7.735E+009 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 7.49e-006 1.77 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
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