5-(4-Methoxybenzylidene)-1,3-bis(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)OC)C(=O)N(C2=O)c4ccc(cc4)C
InChI=1S/C26H22N2O4/c1-17-4-10-20(11-5-17)27-24(29)23(16-19-8-14-22(32-3)15-9-19)25(30)28(26(27)31)21-12-6-18(2)7-13-21/h4-16H,1-3H3
PWIVYDOANUYVIR-UHFFFAOYSA-N
CSID:1079445, http://www.chemspider.com/Chemical-Structure.1079445.html (accessed 06:29, Apr 18, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.51 (Adapted Stein & Brown method) Melting Pt (deg C): 299.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-016 (Modified Grain method) Subcooled liquid VP: 3.83E-013 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): 0.8269 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1811e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.233E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -12.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7858 Biowin2 (Non-Linear Model) : 0.5879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0489 (months ) Biowin4 (Primary Survey Model) : 3.1725 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1733 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0277 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): 5.11E-011 Pa (3.83E-013 mm Hg) Log Koa (Koawin est ): 16.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87E+004 Octanol/air (Koa) model: 1.78E+004 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 = 62.4058 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.057 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 6.898E+004 Log Koc: 4.839 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.369 (BCF = 233.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 3.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.664E+011 hours (1.527E+010 days) Half-Life from Model Lake : 3.997E+012 hours (1.665E+011 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0377 3.13 1000 Water 10.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 3.12 1.3e+004 0 Persistence Time: 2.2e+003 hr
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