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6-(4-Chlorophenyl)-3-ethyl[1,2,4]triazolo[3,4-a]phthalazine
CCc1nnc2n1nc(c3c2cccc3)c4ccc(cc4)Cl
InChI=1S/C17H13ClN4/c1-2-15-19-20-17-14-6-4-3-5-13(14)16(21-22(15)17)11-7-9-12(18)10-8-11/h3-10H,2H2,1H3
DHSHYWULTVKIEU-UHFFFAOYSA-N
CSID:4090209, http://www.chemspider.com/Chemical-Structure.4090209.html (accessed 20:31, Apr 23, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.40 (Adapted Stein & Brown method) Melting Pt (deg C): 197.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-009 (Modified Grain method) Subcooled liquid VP: 1.71E-007 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): 0.113 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.312E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -8.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4728 Biowin2 (Non-Linear Model) : 0.0566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2354 (months ) Biowin4 (Primary Survey Model) : 3.1684 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1898 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5310 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): 2.28E-005 Pa (1.71E-007 mm Hg) Log Koa (Koawin est ): 13.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 6.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.826 Mackay model : 0.913 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.8039 E-12 cm3/molecule-sec Half-Life = 0.775 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.298 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.442E+005 Log Koc: 5.388 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 = 2.793 (BCF = 621.6) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 3.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.373E+007 hours (1.405E+006 days) Half-Life from Model Lake : 3.68E+008 hours (1.533E+007 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.00103 18.6 1000 Water 7.6 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.23 1.3e+004 0 Persistence Time: 3.11e+003 hr
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