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5-Acetyl-1-benzyl-3-(4-fluorobenzyl)-2,4(1H,3H)-pyrimidinedione
CC(=O)c1cn(c(=O)n(c1=O)Cc2ccc(cc2)F)Cc3ccccc3
InChI=1S/C20H17FN2O3/c1-14(24)18-13-22(11-15-5-3-2-4-6-15)20(26)23(19(18)25)12-16-7-9-17(21)10-8-16/h2-10,13H,11-12H2,1H3
ZEZQMOYXCIVDNR-UHFFFAOYSA-N
CSID:3040801, http://www.chemspider.com/Chemical-Structure.3040801.html (accessed 04:36, Jun 1, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.61 (Adapted Stein & Brown method) Melting Pt (deg C): 229.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-011 (Modified Grain method) Subcooled liquid VP: 3.41E-009 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): 7.138 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.416E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -13.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0953 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0131 (months ) Biowin4 (Primary Survey Model) : 3.3355 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2319 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3643 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): 4.55E-007 Pa (3.41E-009 mm Hg) Log Koa (Koawin est ): 16.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6 Octanol/air (Koa) model: 1.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0056 E-12 cm3/molecule-sec Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.774 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec Half-Life = 2.425 Days (at 7E11 mol/cm3) Half-Life = 58.209 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6580 Log Koc: 3.818 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 = 1.937 (BCF = 86.41) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 1.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.141E+011 hours (3.392E+010 days) Half-Life from Model Lake : 8.881E+012 hours (3.7E+011 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 2.59e-006 6.68 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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