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5-Bromo-4-chloropyrimidine
c1c(c(ncn1)Cl)Br
InChI=1S/C4H2BrClN2/c5-3-1-7-2-8-4(3)6/h1-2H
WTVLUSWQWGHYIS-UHFFFAOYSA-N
CSID:10569353, http://www.chemspider.com/Chemical-Structure.10569353.html (accessed 09:41, May 4, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.40 (Adapted Stein & Brown method) Melting Pt (deg C): 42.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.113 (Modified Grain method) Subcooled liquid VP: 0.162 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): 2600 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.106E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -2.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3627 Biowin2 (Non-Linear Model) : 0.0313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4291 (weeks-months) Biowin4 (Primary Survey Model) : 3.2498 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3261 Biowin6 (MITI Non-Linear Model): 0.1772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2430 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): 21.6 Pa (0.162 mm Hg) Log Koa (Koawin est ): 4.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E-007 Octanol/air (Koa) model: 3.26E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.02E-006 Mackay model : 1.11E-005 Octanol/air (Koa) model: 2.61E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0423 E-12 cm3/molecule-sec Half-Life = 253.019 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.06E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.03 Log Koc: 1.681 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 = 0.436 (BCF = 2.726) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 5.44E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.39 hours Half-Life from Model Lake : 295.4 hours (12.31 days) Removal In Wastewater Treatment: Total removal: 4.74 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 2.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.85 6.07e+003 1000 Water 39.8 900 1000 Soil 50.3 1.8e+003 1000 Sediment 0.0989 8.1e+003 0 Persistence Time: 528 hr
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