5-(3-{[4-(Benzyloxy)benzyl]oxy}benzyl)-1-[(2-hydroxyethoxy)methyl]-2,4(1H,3H)-pyrimidinedione
c1ccc(cc1)COc2ccc(cc2)COc3cccc(c3)Cc4cn(c(=O)[nH]c4=O)COCCO
InChI=1S/C28H28N2O6/c31-13-14-34-20-30-17-24(27(32)29-28(30)33)15-23-7-4-8-26(16-23)36-19-22-9-11-25(12-10-22)35-18-21-5-2-1-3-6-21/h1-12,16-17,31H,13-15,18-20H2,(H,29,32,33)
ICNZCFDJXIBTPV-UHFFFAOYSA-N
CSID:114399, http://www.chemspider.com/Chemical-Structure.114399.html (accessed 10:33, Mar 29, 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): 766.81 (Adapted Stein & Brown method) Melting Pt (deg C): 337.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-022 (Modified Grain method) Subcooled liquid VP: 6.24E-019 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): 0.3339 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.427E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -18.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7729 Biowin2 (Non-Linear Model) : 0.6531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1018 (months ) Biowin4 (Primary Survey Model) : 3.3532 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0940 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0868 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): 8.32E-017 Pa (6.24E-019 mm Hg) Log Koa (Koawin est ): 22.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E+010 Octanol/air (Koa) model: 9.42E+009 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 = 151.5839 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.847 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 7215 Log Koc: 3.858 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 = 1.720 (BCF = 52.46) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 6.23E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.077E+017 hours (8.655E+015 days) Half-Life from Model Lake : 2.266E+018 hours (9.442E+016 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 0.03 1.58 1000 Water 11.9 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 3.47 1.3e+004 0 Persistence Time: 1.94e+003 hr
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