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Ethyl 4-(4-methylphenoxy)-2-phenyl-5-pyrimidinecarboxylate
CCOC(=O)c1cnc(nc1Oc2ccc(cc2)C)c3ccccc3
InChI=1S/C20H18N2O3/c1-3-24-20(23)17-13-21-18(15-7-5-4-6-8-15)22-19(17)25-16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3
UFTRQACCJZGXHI-UHFFFAOYSA-N
CSID:1216480, http://www.chemspider.com/Chemical-Structure.1216480.html (accessed 05:10, May 11, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.39 (Adapted Stein & Brown method) Melting Pt (deg C): 195.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-009 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 4.42 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.404E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -7.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0772 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4895 (weeks-months) Biowin4 (Primary Survey Model) : 3.6078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4298 Biowin6 (MITI Non-Linear Model): 0.1977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0245 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): 2.87E-005 Pa (2.15E-007 mm Hg) Log Koa (Koawin est ): 11.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 0.0877 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.791 Mackay model : 0.893 Octanol/air (Koa) model: 0.875 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2539 E-12 cm3/molecule-sec Half-Life = 0.950 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.405 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.503E+004 Log Koc: 4.177 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.222 (BCF = 166.6) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 4.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.537E+006 hours (1.057E+005 days) Half-Life from Model Lake : 2.768E+007 hours (1.153E+006 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.0186 22.8 1000 Water 11.4 900 1000 Soil 87 1.8e+003 1000 Sediment 1.64 8.1e+003 0 Persistence Time: 1.83e+003 hr
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