6-Ethyl-7-methoxy-5-methyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyrimidine
CCc1c(n2cc(nc2nc1OC)c3nc(on3)C(F)(F)F)C
InChI=1S/C13H12F3N5O2/c1-4-7-6(2)21-5-8(17-12(21)19-10(7)22-3)9-18-11(23-20-9)13(14,15)16/h5H,4H2,1-3H3
LLQQTNXGCSORNT-UHFFFAOYSA-N
CSID:14795441, http://www.chemspider.com/Chemical-Structure.14795441.html (accessed 16:29, Apr 19, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.48 (Adapted Stein & Brown method) Melting Pt (deg C): 186.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-008 (Modified Grain method) Subcooled liquid VP: 7.13E-007 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): 12.59 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 491.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.028E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -9.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3126 Biowin2 (Non-Linear Model) : 0.0197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7552 (months ) Biowin4 (Primary Survey Model) : 3.0412 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0193 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2660 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): 9.51E-005 Pa (7.13E-007 mm Hg) Log Koa (Koawin est ): 12.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0316 Octanol/air (Koa) model: 0.518 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.533 Mackay model : 0.716 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.0669 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 711.6 Log Koc: 2.852 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 = 1.850 (BCF = 70.85) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 2.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.469E+007 hours (1.862E+006 days) Half-Life from Model Lake : 4.875E+008 hours (2.031E+007 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.000295 1.25 1000 Water 9.65 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.515 1.3e+004 0 Persistence Time: 2.77e+003 hr
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