Try beta.chemspider
2-(4-Bromo-1H-pyrazol-3-yl)[1,2,4]triazolo[1,5-c]quinazoline
c1ccc2c(c1)c3nc(nn3cn2)c4c(c[nH]n4)Br
InChI=1S/C12H7BrN6/c13-8-5-15-17-10(8)11-16-12-7-3-1-2-4-9(7)14-6-19(12)18-11/h1-6H,(H,15,17)
QDDSQOBUOPYFLI-UHFFFAOYSA-N
CSID:12534669, http://www.chemspider.com/Chemical-Structure.12534669.html (accessed 06:53, Jul 9, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.13 (Adapted Stein & Brown method) Melting Pt (deg C): 210.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-010 (Modified Grain method) Subcooled liquid VP: 3.64E-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): 22.12 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9082.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.348E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -12.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4872 Biowin2 (Non-Linear Model) : 0.0413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3668 (weeks-months) Biowin4 (Primary Survey Model) : 3.2396 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0093 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 4.85E-006 Pa (3.64E-008 mm Hg) Log Koa (Koawin est ): 14.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.618 Octanol/air (Koa) model: 49.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7896 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4493 Log Koc: 3.653 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 = 0.693 (BCF = 4.937) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 7.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.334E+011 hours (5.559E+009 days) Half-Life from Model Lake : 1.455E+012 hours (6.065E+010 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 2.79e-006 9.95 1000 Water 26.7 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.33e+003 hr
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