5-(4-Fluorophenyl)-7-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
Cc1ccc(cc1)C2C=C(N=C3N2NC=N3)c4ccc(cc4)F
InChI=1S/C18H15FN4/c1-12-2-4-14(5-3-12)17-10-16(13-6-8-15(19)9-7-13)22-18-20-11-21-23(17)18/h2-11,17H,1H3,(H,20,21,22)
ZUGXHHDSFVKTTL-UHFFFAOYSA-N
CSID:4731861, http://www.chemspider.com/Chemical-Structure.4731861.html (accessed 08:59, Apr 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.66 (Adapted Stein & Brown method) Melting Pt (deg C): 212.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-010 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 2.101 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.084E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -10.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1536 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0404 (months ) Biowin4 (Primary Survey Model) : 3.3507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4388 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3001 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): 3.52E-006 Pa (2.64E-008 mm Hg) Log Koa (Koawin est ): 14.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.852 Octanol/air (Koa) model: 151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.2866 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.614E+006 Log Koc: 6.208 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 = 2.663 (BCF = 459.9) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 9.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.098E+009 hours (4.576E+007 days) Half-Life from Model Lake : 1.198E+010 hours (4.993E+008 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.0002 0.915 1000 Water 7.97 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.81 1.3e+004 0 Persistence Time: 3.02e+003 hr
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