Try beta.chemspider
2-(4-Chlorobenzyl)-5-methyl-N-[2-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Cc1cc(n2c(n1)nc(n2)Cc3ccc(cc3)Cl)Nc4ccccc4C(F)(F)F
InChI=1S/C20H15ClF3N5/c1-12-10-18(26-16-5-3-2-4-15(16)20(22,23)24)29-19(25-12)27-17(28-29)11-13-6-8-14(21)9-7-13/h2-10,26H,11H2,1H3
AMYHXEKJWCLJDQ-UHFFFAOYSA-N
CSID:20311197, http://www.chemspider.com/Chemical-Structure.20311197.html (accessed 13:34, May 4, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.67 (Adapted Stein & Brown method) Melting Pt (deg C): 209.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-010 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 0.06128 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.190E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -10.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2786 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2716 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5597 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5705 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1964 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): 5.6E-006 Pa (4.2E-008 mm Hg) Log Koa (Koawin est ): 16.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.536 Octanol/air (Koa) model: 2.99E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.7387 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.923 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.64E+006 Log Koc: 6.215 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 = 3.437 (BCF = 2733) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 4.7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.546E+009 hours (1.061E+008 days) Half-Life from Model Lake : 2.778E+010 hours (1.157E+009 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 1.81e-005 3.85 1000 Water 2.22 4.32e+003 1000 Soil 74.1 8.64e+003 1000 Sediment 23.6 3.89e+004 0 Persistence Time: 1.06e+004 hr
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