2-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
C#CCOc1cc(c(cc1Cl)Cl)n2c(=O)n3c(n2)CCCC3
InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2
XOEMATDHVZOBSG-UHFFFAOYSA-N
CSID:391330, http://www.chemspider.com/Chemical-Structure.391330.html (accessed 23:10, Mar 28, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.27 (Adapted Stein & Brown method) Melting Pt (deg C): 187.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-008 (Modified Grain method) MP (exp database): 168 deg C VP (exp database): 7.50E-12 mm Hg at 20 deg C Subcooled liquid VP: 1.95E-010 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5747 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 16 mg/L ( deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21305 mg/L Wat Sol (Exper. database match) = 16.00 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.487E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -8.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3536 Biowin2 (Non-Linear Model) : 0.0272 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9805 (months ) Biowin4 (Primary Survey Model) : 3.1062 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0583 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4354 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): 2.6E-008 Pa (1.95E-010 mm Hg) Log Koa (Koawin est ): 13.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 115 Octanol/air (Koa) model: 6.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.3202 E-12 cm3/molecule-sec Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.740 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 4743 Log Koc: 3.676 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 = 3.000 (BCF = 1000) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 5.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.831E+007 hours (7.63E+005 days) Half-Life from Model Lake : 1.998E+008 hours (8.323E+006 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.000519 7.47 1000 Water 6.85 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.3e+003 hr
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