1-{[2-(Trityloxy)ethoxy]methyl}-2,4(1H,3H)-pyrimidinedione
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCOCN4C=CC(=O)NC4=O
InChI=1S/C26H24N2O4/c29-24-16-17-28(25(30)27-24)20-31-18-19-32-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17H,18-20H2,(H,27,29,30)
QEKAGWDUKXATPZ-UHFFFAOYSA-N
CSID:9925429, http://www.chemspider.com/Chemical-Structure.9925429.html (accessed 05:52, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.51 (Adapted Stein & Brown method) Melting Pt (deg C): 295.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-016 (Modified Grain method) Subcooled liquid VP: 6.66E-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): 1.016 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.590E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -13.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0492 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0888 (months ) Biowin4 (Primary Survey Model) : 3.0713 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2082 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8586 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): 8.88E-011 Pa (6.66E-013 mm Hg) Log Koa (Koawin est ): 17.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E+004 Octanol/air (Koa) model: 1.22E+005 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 = 59.0302 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.174 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 2.44E+004 Log Koc: 4.387 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 = 2.277 (BCF = 189.1) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 3.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.33E+012 hours (1.387E+011 days) Half-Life from Model Lake : 3.632E+013 hours (1.513E+012 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.00476 4.23 1000 Water 8.86 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.93 1.3e+004 0 Persistence Time: 2.81e+003 hr
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