Try beta.chemspider
6-{[4-(4-Fluorophenyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2,4(1H,3H)-pyrimidinedione
c1cc(cc(c1)C(F)(F)F)CSc2nnc(n2c3ccc(cc3)F)Cc4cc(=O)[nH]c(=O)[nH]4
InChI=1S/C21H15F4N5O2S/c22-14-4-6-16(7-5-14)30-17(9-15-10-18(31)27-19(32)26-15)28-29-20(30)33-11-12-2-1-3-13(8-12)21(23,24)25/h1-8,10H,9,11H2,(H2,26,27,31,32)
ARERUSXQSMYYQE-UHFFFAOYSA-N
CSID:2527862, http://www.chemspider.com/Chemical-Structure.2527862.html (accessed 07:35, Jun 18, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.47 (Adapted Stein & Brown method) Melting Pt (deg C): 298.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-016 (Modified Grain method) Subcooled liquid VP: 4.34E-013 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): 0.1707 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0046743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.413E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -16.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7555 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1493 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8294 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6782 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1300 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): 5.79E-011 Pa (4.34E-013 mm Hg) Log Koa (Koawin est ): 21.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.18E+004 Octanol/air (Koa) model: 5.71E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0463 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.419 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.08E+007 Log Koc: 7.033 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 = 2.696 (BCF = 497) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.738E+015 hours (1.974E+014 days) Half-Life from Model Lake : 5.169E+016 hours (2.154E+015 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 2e-006 6.47 1000 Water 3.67 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.48 3.89e+004 0 Persistence Time: 8.48e+003 hr
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