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1,3-benzodioxole-5-carbaldehyde N-(5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazone
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.25 (Adapted Stein & Brown method) Melting Pt (deg C): 229.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-011 (Modified Grain method) Subcooled liquid VP: 3.28E-009 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): 16.76 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.852E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -14.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9688 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3130 (weeks-months) Biowin4 (Primary Survey Model) : 3.4898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1286 Biowin6 (MITI Non-Linear Model): 0.0301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3691 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): 4.37E-007 Pa (3.28E-009 mm Hg) Log Koa (Koawin est ): 17.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86 Octanol/air (Koa) model: 2.07E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3154 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.201 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.011E+005 Log Koc: 5.479 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 = 1.569 (BCF = 37.11) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 2.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.279E+013 hours (1.783E+012 days) Half-Life from Model Lake : 4.668E+014 hours (1.945E+013 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 8.21e-008 4.4 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.266 8.1e+003 0 Persistence Time: 1.77e+003 hr