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1,3-Bis(methoxymethyl)-5,5-diphenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
COCN1C(=O)C(C(=O)N(C1=O)COC)(c2ccccc2)c3ccccc3
InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3
RRFBTKHQZRCRSS-UHFFFAOYSA-N
CSID:8082941, http://www.chemspider.com/Chemical-Structure.8082941.html (accessed 09:14, Apr 24, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.38 (Adapted Stein & Brown method) Melting Pt (deg C): 260.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-013 (Modified Grain method) Subcooled liquid VP: 6.02E-011 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): 85.75 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 156.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.931E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -14.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0503 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1996 (months ) Biowin4 (Primary Survey Model) : 3.1531 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1314 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6377 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): 8.03E-009 Pa (6.02E-011 mm Hg) Log Koa (Koawin est ): 16.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 374 Octanol/air (Koa) model: 3.39E+003 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 = 58.9694 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.177 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 181.4 Log Koc: 2.259 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 = 0.875 (BCF = 7.505) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 1.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.647E+012 hours (2.353E+011 days) Half-Life from Model Lake : 6.16E+013 hours (2.567E+012 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 3.7e-005 4.35 1000 Water 22.1 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.94e+003 hr
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