Try beta.chemspider
4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-pyrimidinecarboxylic acid
Cc1c(cnc(n1)c2ccc(cc2)C(F)(F)F)C(=O)O
InChI=1S/C13H9F3N2O2/c1-7-10(12(19)20)6-17-11(18-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,19,20)
VLAMQTIQRWLHBT-UHFFFAOYSA-N
CSID:11269791, http://www.chemspider.com/Chemical-Structure.11269791.html (accessed 04:43, May 15, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.05 (Adapted Stein & Brown method) Melting Pt (deg C): 162.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-007 (Modified Grain method) Subcooled liquid VP: 1.23E-005 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): 69.28 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.530E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -8.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3243 Biowin2 (Non-Linear Model) : 0.0249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0756 (months ) Biowin4 (Primary Survey Model) : 3.1054 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3842 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2527 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): 0.00164 Pa (1.23E-005 mm Hg) Log Koa (Koawin est ): 11.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00183 Octanol/air (Koa) model: 0.078 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.062 Mackay model : 0.128 Octanol/air (Koa) model: 0.862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3918 E-12 cm3/molecule-sec Half-Life = 7.685 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 92.219 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 700.1 Log Koc: 2.845 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: 2.75 (estimated) Volatilization from Water: Henry LC: 4.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.272E+007 hours (9.465E+005 days) Half-Life from Model Lake : 2.478E+008 hours (1.033E+007 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.000251 184 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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