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5-[(3-Bromo-4-methylphenyl)hydrazono]-2,4,6(1H,3H,5H)-pyrimidinetrione
Cc1ccc(cc1Br)NN=C2C(=O)NC(=O)NC2=O
InChI=1S/C11H9BrN4O3/c1-5-2-3-6(4-7(5)12)15-16-8-9(17)13-11(19)14-10(8)18/h2-4,15H,1H3,(H2,13,14,17,18,19)
RVIKGIFTIXAYFE-UHFFFAOYSA-N
CSID:4691296, http://www.chemspider.com/Chemical-Structure.4691296.html (accessed 01:25, Jul 7, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.84 (Adapted Stein & Brown method) Melting Pt (deg C): 275.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-014 (Modified Grain method) Subcooled liquid VP: 9.56E-012 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): 443.3 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2375.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.612E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -14.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5371 Biowin2 (Non-Linear Model) : 0.0625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2698 (weeks-months) Biowin4 (Primary Survey Model) : 3.1566 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0222 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1780 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): 1.27E-009 Pa (9.56E-012 mm Hg) Log Koa (Koawin est ): 16.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E+003 Octanol/air (Koa) model: 2.82E+003 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 = 35.0545 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.661 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 117.7 Log Koc: 2.071 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 = 0.467 (BCF = 2.931) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 7.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.5E+013 hours (6.248E+011 days) Half-Life from Model Lake : 1.636E+014 hours (6.816E+012 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.000145 7.32 1000 Water 32.5 900 1000 Soil 67.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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