Try beta.chemspider
3-Phenyl[1,2,4]triazolo[3,4-a]phthalazine
C1=CC=C(C=C1)C2=NN=C3N2N=CC4=CC=CC=C43
InChI=1S/C15H10N4/c1-2-6-11(7-3-1)14-17-18-15-13-9-5-4-8-12(13)10-16-19(14)15/h1-10H
DZUHZHPFUVDNSY-UHFFFAOYSA-N
CSID:9303712, http://www.chemspider.com/Chemical-Structure.9303712.html (accessed 21:35, May 5, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.50 (Adapted Stein & Brown method) Melting Pt (deg C): 178.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-008 (Modified Grain method) Subcooled liquid VP: 1.87E-006 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): 7.033 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 363.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.202E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -8.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7584 Biowin2 (Non-Linear Model) : 0.7876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6769 (weeks-months) Biowin4 (Primary Survey Model) : 3.4973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0617 Biowin6 (MITI Non-Linear Model): 0.0328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1000 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): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 11.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.924 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4166 E-12 cm3/molecule-sec Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.818 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.72E+004 Log Koc: 4.674 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 = 1.498 (BCF = 31.45) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.27E+007 hours (1.362E+006 days) Half-Life from Model Lake : 3.567E+008 hours (1.486E+007 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.000345 15.6 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 1.75e+003 hr
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