Try beta.chemspider
2-Bromo-4-(trifluoromethyl)pyrimidine
c1cnc(nc1C(F)(F)F)Br
InChI=1S/C5H2BrF3N2/c6-4-10-2-1-3(11-4)5(7,8)9/h1-2H
RHCZXIKKGYOYQZ-UHFFFAOYSA-N
CSID:9610950, http://www.chemspider.com/Chemical-Structure.9610950.html (accessed 13:11, Jun 29, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.26 (Adapted Stein & Brown method) Melting Pt (deg C): 26.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.564 (Modified Grain method) Subcooled liquid VP: 0.587 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): 929.3 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1390.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.813E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -3.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0087 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0486 (months ) Biowin4 (Primary Survey Model) : 3.0923 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2722 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6452 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): 78.3 Pa (0.587 mm Hg) Log Koa (Koawin est ): 5.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E-008 Octanol/air (Koa) model: 3.66E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-006 Mackay model : 3.07E-006 Octanol/air (Koa) model: 2.93E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0219 E-12 cm3/molecule-sec Half-Life = 488.172 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.23E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 207.3 Log Koc: 2.317 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 = 0.681 (BCF = 4.795) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.01E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 88.87 hours (3.703 days) Half-Life from Model Lake : 1096 hours (45.66 days) Removal In Wastewater Treatment: Total removal: 2.65 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.24 1.17e+004 1000 Water 34.9 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 918 hr
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