Pentyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCCCCOC(=O)C1=C(NC(=O)NC1c2ccccc2OCCC)C
InChI=1S/C20H28N2O4/c1-4-6-9-13-26-19(23)17-14(3)21-20(24)22-18(17)15-10-7-8-11-16(15)25-12-5-2/h7-8,10-11,18H,4-6,9,12-13H2,1-3H3,(H2,21,22,24)
KGYWUGVLLPXAIZ-UHFFFAOYSA-N
CSID:2114211, http://www.chemspider.com/Chemical-Structure.2114211.html (accessed 21:54, Mar 30, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.99 (Adapted Stein & Brown method) Melting Pt (deg C): 210.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-010 (Modified Grain method) Subcooled liquid VP: 3.67E-008 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): 1.04 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4105 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.806E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -11.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9905 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7830 (weeks ) Biowin4 (Primary Survey Model) : 3.9028 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4996 Biowin6 (MITI Non-Linear Model): 0.3245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4368 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): 4.89E-006 Pa (3.67E-008 mm Hg) Log Koa (Koawin est ): 15.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.613 Octanol/air (Koa) model: 1.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.4918 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.700 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7625 Log Koc: 3.882 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.646 (BCF = 443.1) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 9.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+010 hours (4.707E+008 days) Half-Life from Model Lake : 1.232E+011 hours (5.135E+009 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 5.68e-005 1.27 1000 Water 15.1 360 1000 Soil 80.7 720 1000 Sediment 4.15 3.24e+003 0 Persistence Time: 814 hr
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