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- Double-bond stereo
(2E)-3-(5-Ethyl-2-thienyl)-N-[3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acrylamide
CCc1ccc(s1)/C=C/C(=O)Nc2cccc(c2)c3nn4c(nnc4s3)C
InChI=1S/C19H17N5OS2/c1-3-15-7-8-16(26-15)9-10-17(25)20-14-6-4-5-13(11-14)18-23-24-12(2)21-22-19(24)27-18/h4-11H,3H2,1-2H3,(H,20,25)/b10-9+
APYPMOOKEOUEPB-MDZDMXLPSA-N
CSID:4852641, http://www.chemspider.com/Chemical-Structure.4852641.html (accessed 06:24, Jun 1, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.97 (Adapted Stein & Brown method) Melting Pt (deg C): 281.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-015 (Modified Grain method) Subcooled liquid VP: 4.3E-012 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): 0.8438 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.898E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -15.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8787 Biowin2 (Non-Linear Model) : 0.7752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1213 (months ) Biowin4 (Primary Survey Model) : 3.3455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2900 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0246 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): 5.73E-010 Pa (4.3E-012 mm Hg) Log Koa (Koawin est ): 20.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E+003 Octanol/air (Koa) model: 2.56E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.2983 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 133.9583 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.978 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.958 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.111E+005 Log Koc: 5.046 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 = 2.535 (BCF = 342.6) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 3.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.138E+014 hours (1.308E+013 days) Half-Life from Model Lake : 3.424E+015 hours (1.427E+014 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 7.07e-006 1.82 1000 Water 8.22 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 4 1.3e+004 0 Persistence Time: 2.98e+003 hr
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