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7-(4-Ethoxyphenyl)-3-phenyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
O=C/1N3/N=C(\S\C3=N\N=C\1c2ccccc2)c4ccc(OCC)cc4
InChI=1S/C18H14N4O2S/c1-2-24-14-10-8-13(9-11-14)16-21-22-17(23)15(19-20-18(22)25-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3
NNFGZCANZRXOCT-UHFFFAOYSA-N
CSID:7788858, http://www.chemspider.com/Chemical-Structure.7788858.html (accessed 13:33, Jun 14, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.41 (Adapted Stein & Brown method) Melting Pt (deg C): 225.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-011 (Modified Grain method) Subcooled liquid VP: 5.21E-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): 0.503 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.355E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -11.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8407 Biowin2 (Non-Linear Model) : 0.8890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3887 (weeks-months) Biowin4 (Primary Survey Model) : 3.4242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0113 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3198 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): 6.95E-007 Pa (5.21E-009 mm Hg) Log Koa (Koawin est ): 16.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.32 Octanol/air (Koa) model: 5.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9668 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.655E+005 Log Koc: 5.563 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 = 2.986 (BCF = 968.3) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 6.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.731E+010 hours (7.214E+008 days) Half-Life from Model Lake : 1.889E+011 hours (7.87E+009 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.000104 5.84 1000 Water 9.06 900 1000 Soil 77.9 1.8e+003 1000 Sediment 13.1 8.1e+003 0 Persistence Time: 2.11e+003 hr
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