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5-Bromo-2-pyrimidinol
c1c(cnc(n1)O)Br
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
VTUDATOSQGYWML-UHFFFAOYSA-N
CSID:91708, http://www.chemspider.com/Chemical-Structure.91708.html (accessed 07:22, Jun 17, 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) = -0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.29 (Adapted Stein & Brown method) Melting Pt (deg C): 89.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000707 (Modified Grain method) Subcooled liquid VP: 0.00294 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): 4848 log Kow used: -0.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1041e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.358E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.27 (KowWin est) Log Kaw used: -5.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6181 Biowin2 (Non-Linear Model) : 0.0195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8414 (weeks ) Biowin4 (Primary Survey Model) : 3.6307 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3069 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1611 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): 0.392 Pa (0.00294 mm Hg) Log Koa (Koawin est ): 5.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E-006 Octanol/air (Koa) model: 3.46E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000276 Mackay model : 0.000612 Octanol/air (Koa) model: 2.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4964 E-12 cm3/molecule-sec Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.781 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 326.1 Log Koc: 2.513 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 = 0.500 (BCF = 3.162) log Kow used: -0.27 (estimated) Volatilization from Water: Henry LC: 9.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8311 hours (346.3 days) Half-Life from Model Lake : 9.078E+004 hours (3783 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.986 14.3 1000 Water 43.7 360 1000 Soil 55.2 720 1000 Sediment 0.0803 3.24e+003 0 Persistence Time: 419 hr
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