Try beta.chemspider
2-{4-[(2-Bromophenoxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
Cn1c2c(cn1)c3nc(nn3cn2)c4ccc(cc4)COc5ccccc5Br
InChI=1S/C20H15BrN6O/c1-26-19-15(10-23-26)20-24-18(25-27(20)12-22-19)14-8-6-13(7-9-14)11-28-17-5-3-2-4-16(17)21/h2-10,12H,11H2,1H3
ZDHQWPAYJUJXKE-UHFFFAOYSA-N
CSID:12533365, http://www.chemspider.com/Chemical-Structure.12533365.html (accessed 09:46, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.75 (Adapted Stein & Brown method) Melting Pt (deg C): 246.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-012 (Modified Grain method) Subcooled liquid VP: 3.77E-010 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): 0.04125 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.055E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -13.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5619 Biowin2 (Non-Linear Model) : 0.0690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0431 (months ) Biowin4 (Primary Survey Model) : 3.1433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1939 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0271 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): 5.03E-008 Pa (3.77E-010 mm Hg) Log Koa (Koawin est ): 17.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.7 Octanol/air (Koa) model: 1.07E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1530 E-12 cm3/molecule-sec Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.403 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.127E+005 Log Koc: 5.328 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 = 2.492 (BCF = 310.6) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 7.94E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.538E+012 hours (6.41E+010 days) Half-Life from Model Lake : 1.678E+013 hours (6.993E+011 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 1.43e-005 8.81 1000 Water 8.29 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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