Try beta.chemspider
2-[5,7-Dimethyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-{1-[3-(trifluoromethyl)phenyl]ethyl}acetamide
Cc1c(c(n2c(n1)nc(n2)C(F)(F)F)C)CC(=O)NC(C)c3cccc(c3)C(F)(F)F
InChI=1S/C19H17F6N5O/c1-9(12-5-4-6-13(7-12)18(20,21)22)26-15(31)8-14-10(2)27-17-28-16(19(23,24)25)29-30(17)11(14)3/h4-7,9H,8H2,1-3H3,(H,26,31)
DZIAOCKRZPOQFF-UHFFFAOYSA-N
CSID:11797946, http://www.chemspider.com/Chemical-Structure.11797946.html (accessed 12:10, May 11, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.20 (Adapted Stein & Brown method) Melting Pt (deg C): 215.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-010 (Modified Grain method) Subcooled liquid VP: 1.8E-008 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): 0.5239 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.857E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -12.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1312 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9103 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6562 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3312 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0253 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): 2.4E-006 Pa (1.8E-008 mm Hg) Log Koa (Koawin est ): 16.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25 Octanol/air (Koa) model: 5.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.7649 E-12 cm3/molecule-sec Half-Life = 0.994 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.923 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.042E+006 Log Koc: 6.310 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 = 2.441 (BCF = 275.8) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.954E+010 hours (3.731E+009 days) Half-Life from Model Lake : 9.768E+011 hours (4.07E+010 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 1.64e-006 23.8 1000 Water 3.97 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.1 3.89e+004 0 Persistence Time: 8.18e+003 hr
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