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2-(1,3-Benzodioxol-5-yl)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
Cc1c(sc2c1c3nc(nn3cn2)c4ccc5c(c4)OCO5)C
InChI=1S/C16H12N4O2S/c1-8-9(2)23-16-13(8)15-18-14(19-20(15)6-17-16)10-3-4-11-12(5-10)22-7-21-11/h3-6H,7H2,1-2H3
DOQACNCJLBXZIT-UHFFFAOYSA-N
CSID:4466030, http://www.chemspider.com/Chemical-Structure.4466030.html (accessed 14:33, May 22, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.33 (Adapted Stein & Brown method) Melting Pt (deg C): 204.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-010 (Modified Grain method) Subcooled liquid VP: 7.23E-008 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): 5.583 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3400.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.911E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -10.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0077 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3153 (weeks-months) Biowin4 (Primary Survey Model) : 3.2232 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1205 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8580 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): 9.64E-006 Pa (7.23E-008 mm Hg) Log Koa (Koawin est ): 12.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.311 Octanol/air (Koa) model: 1.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.6129 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.964 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): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 741 Log Koc: 2.870 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 = 1.183 (BCF = 15.25) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.272E+008 hours (3.03E+007 days) Half-Life from Model Lake : 7.933E+009 hours (3.305E+008 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.000212 0.6 1000 Water 16.6 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.124 8.1e+003 0 Persistence Time: 1.62e+003 hr
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