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1-(3-Bromophenyl)-3-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)urea
c1cc(cc(c1)Br)NC(=O)Nc2c[nH]c(=O)[nH]c2=O
InChI=1S/C11H9BrN4O3/c12-6-2-1-3-7(4-6)14-11(19)15-8-5-13-10(18)16-9(8)17/h1-5H,(H2,14,15,19)(H2,13,16,17,18)
YNXVOXGYVLWIKI-UHFFFAOYSA-N
CSID:20279772, http://www.chemspider.com/Chemical-Structure.20279772.html (accessed 02:17, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.89 (Adapted Stein & Brown method) Melting Pt (deg C): 254.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-010 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): 876.6 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 354.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.230E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -18.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4824 Biowin2 (Non-Linear Model) : 0.0361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3447 (weeks-months) Biowin4 (Primary Survey Model) : 3.2252 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0493 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3808 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): 1.92E-008 Pa (1.44E-010 mm Hg) Log Koa (Koawin est ): 19.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 156 Octanol/air (Koa) model: 1.63E+007 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 = 40.8028 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.146 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 : 47.59 Log Koc: 1.677 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 = 0.200 (BCF = 1.585) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 5.46E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.933E+017 hours (8.056E+015 days) Half-Life from Model Lake : 2.109E+018 hours (8.789E+016 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 7.3e-010 6.05 1000 Water 38.5 900 1000 Soil 61.4 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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