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5-Bromo-2-hydroxypyrimidinediium
c1c(c[nH+]c([nH+]1)O)Br
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)/p+2
VTUDATOSQGYWML-UHFFFAOYSA-P
CSID:1230627, http://www.chemspider.com/Chemical-Structure.1230627.html (accessed 07:22, May 3, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.29 (Adapted Stein & Brown method) Melting Pt (deg C): 70.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00708 (Modified Grain method) Subcooled liquid VP: 0.0191 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): 6694 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.435E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -8.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6697 Biowin2 (Non-Linear Model) : 0.4390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7329 (weeks-months) Biowin4 (Primary Survey Model) : 3.4815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4390 Biowin6 (MITI Non-Linear Model): 0.4268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7259 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): 2.55 Pa (0.0191 mm Hg) Log Koa (Koawin est ): 9.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-006 Octanol/air (Koa) model: 0.000625 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-005 Mackay model : 9.42E-005 Octanol/air (Koa) model: 0.0476 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2397 E-12 cm3/molecule-sec Half-Life = 44.627 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.84E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.05 Log Koc: 1.673 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 = 0.147 (BCF = 1.403) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 1.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.401E+006 hours (2.667E+005 days) Half-Life from Model Lake : 6.983E+007 hours (2.909E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00154 1.07e+003 1000 Water 39.4 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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