Try beta.chemspider
7-{2-[(4-Chlorobenzyl)oxy]phenyl}[1,2,4]triazolo[1,5-a]pyrimidine
c1ccc(c(c1)c2ccnc3n2ncn3)OCc4ccc(cc4)Cl
InChI=1S/C18H13ClN4O/c19-14-7-5-13(6-8-14)11-24-17-4-2-1-3-15(17)16-9-10-20-18-21-12-22-23(16)18/h1-10,12H,11H2
FGUCJMRKVDKWBH-UHFFFAOYSA-N
CSID:2877894, http://www.chemspider.com/Chemical-Structure.2877894.html (accessed 17:46, Apr 24, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.11 (Adapted Stein & Brown method) Melting Pt (deg C): 204.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-010 (Modified Grain method) Subcooled liquid VP: 7.76E-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): 2.294 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.905E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -10.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5367 Biowin2 (Non-Linear Model) : 0.1764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1902 (months ) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0537 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4452 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): 1.03E-005 Pa (7.76E-008 mm Hg) Log Koa (Koawin est ): 14.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.29 Octanol/air (Koa) model: 75.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.913 Mackay model : 0.959 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4682 E-12 cm3/molecule-sec Half-Life = 0.437 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.971E+005 Log Koc: 5.295 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 = 2.466 (BCF = 292.2) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 1.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.043E+009 hours (4.346E+007 days) Half-Life from Model Lake : 1.138E+010 hours (4.742E+008 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 7.8e-005 10.5 1000 Water 8.35 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.27 1.3e+004 0 Persistence Time: 2.95e+003 hr
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