3-Phenylthieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidine
n3nn1c(ncc2sccc12)c3c4ccccc4 CopyCopied
InChI=1S/C13H8N4S/c1-2-4-9(5-3-1)12-13-14-8-11-10(6-7-18-11)17(13)16-15-12/h1-8H CopyCopied
FZDSVTFZDAGIJP-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
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): 432.22 (Adapted Stein & Brown method) Melting Pt (deg C): 180.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 6.571 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 930.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.627E-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: -9.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7555 Biowin2 (Non-Linear Model) : 0.7730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6636 (weeks-months) Biowin4 (Primary Survey Model) : 3.4886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0273 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2908 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 12.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 0.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.957 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): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.559E+004 Log Koc: 4.408 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 = 1.494 (BCF = 31.2) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 1.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.118E+007 hours (2.549E+006 days) Half-Life from Model Lake : 6.674E+008 hours (2.781E+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 0.000213 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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