Try beta.chemspider
2-methyl-4-(trifluoromethyl)pyrimidine
FC(F)(F)c1nc(ncc1)C
InChI=1S/C6H5F3N2/c1-4-10-3-2-5(11-4)6(7,8)9/h2-3H,1H3
ZVMBMBOULDNRBQ-UHFFFAOYSA-N
CSID:8278975, http://www.chemspider.com/Chemical-Structure.8278975.html (accessed 14:16, Jul 26, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 153.40 (Adapted Stein & Brown method) Melting Pt (deg C): 23.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3863 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6109.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.889E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -2.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2046 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2531 (weeks-months) Biowin4 (Primary Survey Model) : 3.2709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3399 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2735 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): 417 Pa (3.13 mm Hg) Log Koa (Koawin est ): 4.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.19E-009 Octanol/air (Koa) model: 6.04E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.6E-007 Mackay model : 5.75E-007 Octanol/air (Koa) model: 4.83E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2269 E-12 cm3/molecule-sec Half-Life = 47.147 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.17E-007 (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 = 0.417 (BCF = 2.611) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 2.8E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 27.92 hours (1.163 days) Half-Life from Model Lake : 411.4 hours (17.14 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 1.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.31 1.13e+003 1000 Water 40.6 900 1000 Soil 52 1.8e+003 1000 Sediment 0.0999 8.1e+003 0 Persistence Time: 590 hr
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