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5-[(1-Benzyl-1H-indol-3-yl)methylene]-1-(4-isopropylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CC(C)c1ccc(cc1)N2C(=O)C(=Cc3cn(c4c3cccc4)Cc5ccccc5)C(=O)NC2=O
InChI=1S/C29H25N3O3/c1-19(2)21-12-14-23(15-13-21)32-28(34)25(27(33)30-29(32)35)16-22-18-31(17-20-8-4-3-5-9-20)26-11-7-6-10-24(22)26/h3-16,18-19H,17H2,1-2H3,(H,30,33,35)
MALONFQKRLCPRP-UHFFFAOYSA-N
CSID:1160394, http://www.chemspider.com/Chemical-Structure.1160394.html (accessed 10:22, Aug 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 804.89 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.68E-020 (Modified Grain method) Subcooled liquid VP: 2.4E-016 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): 0.02126 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00012823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.343E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -15.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7096 Biowin2 (Non-Linear Model) : 0.2319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1220 (months ) Biowin4 (Primary Survey Model) : 3.1153 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6103 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6031 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): 3.2E-014 Pa (2.4E-016 mm Hg) Log Koa (Koawin est ): 21.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E+007 Octanol/air (Koa) model: 4.56E+008 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 = 179.4246 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.715 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 : 1.985E+006 Log Koc: 6.298 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 = 3.592 (BCF = 3905) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 4.89E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.578E+014 hours (1.074E+013 days) Half-Life from Model Lake : 2.812E+015 hours (1.172E+014 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0169 1.29 1000 Water 4.82 1.44e+003 1000 Soil 48.1 2.88e+003 1000 Sediment 47.1 1.3e+004 0 Persistence Time: 3.18e+003 hr
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