Try beta.chemspider
6-(1,3-Benzodioxol-5-yl)-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
c1cc(sc1)c2nnc3n2nc(s3)c4ccc5c(c4)OCO5
InChI=1S/C14H8N4O2S2/c1-2-11(21-5-1)12-15-16-14-18(12)17-13(22-14)8-3-4-9-10(6-8)20-7-19-9/h1-6H,7H2
XRBSMHOWBAKSLP-UHFFFAOYSA-N
CSID:4054596, http://www.chemspider.com/Chemical-Structure.4054596.html (accessed 07:40, Jul 3, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.54 (Adapted Stein & Brown method) Melting Pt (deg C): 221.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-011 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 175 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 820.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.704E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -10.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1035 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4562 (weeks-months) Biowin4 (Primary Survey Model) : 3.3545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1989 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3053 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): 1.17E-006 Pa (8.77E-009 mm Hg) Log Koa (Koawin est ): 12.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.6631 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.872 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 500 Log Koc: 2.699 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 = 0.814 (BCF = 6.51) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 4.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.126E+009 hours (8.859E+007 days) Half-Life from Model Lake : 2.319E+010 hours (9.664E+008 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.000706 0.598 1000 Water 23.7 900 1000 Soil 76.2 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 1.39e+003 hr
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