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5-{[5-(2-Bromo-4-methylphenyl)-2-furyl]methylene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Cc1ccc(c(c1)Br)c2ccc(o2)C=C3C(=O)N(C(=O)N(C3=O)C)C
InChI=1S/C18H15BrN2O4/c1-10-4-6-12(14(19)8-10)15-7-5-11(25-15)9-13-16(22)20(2)18(24)21(3)17(13)23/h4-9H,1-3H3
DECXCNWPQYWFAV-UHFFFAOYSA-N
CSID:4198760, http://www.chemspider.com/Chemical-Structure.4198760.html (accessed 00:39, Jul 6, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.94 (Adapted Stein & Brown method) Melting Pt (deg C): 266.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-014 (Modified Grain method) Subcooled liquid VP: 3E-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): 1.713 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.094E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -13.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4999 Biowin2 (Non-Linear Model) : 0.0215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0972 (months ) Biowin4 (Primary Survey Model) : 3.0439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2311 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2455 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): 4E-009 Pa (3E-011 mm Hg) Log Koa (Koawin est ): 17.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 750 Octanol/air (Koa) model: 1.29E+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 = 64.9222 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.977 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 Reaction With Nitrate Radicals May Be Important! 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 : 1.258E+004 Log Koc: 4.100 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 = 2.214 (BCF = 163.8) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 2.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.199E+012 hours (1.75E+011 days) Half-Life from Model Lake : 4.581E+013 hours (1.909E+012 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 7.24e-005 3.04 1000 Water 8.78 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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