8,9,10,11-Tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
c1nc2c(c3c(s2)CCCC3)c4n1cnn4
InChI=1S/C11H10N4S/c1-2-4-8-7(3-1)9-10-14-13-6-15(10)5-12-11(9)16-8/h5-6H,1-4H2
GOMHVJXSMQEXRS-UHFFFAOYSA-N
CSID:298011, http://www.chemspider.com/Chemical-Structure.298011.html (accessed 21:57, Apr 16, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.79 (Adapted Stein & Brown method) Melting Pt (deg C): 159.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-007 (Modified Grain method) Subcooled liquid VP: 1.74E-005 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): 8.256 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4177.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.650E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -8.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7473 Biowin2 (Non-Linear Model) : 0.7095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5406 (weeks-months) Biowin4 (Primary Survey Model) : 3.3784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0285 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1616 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): 0.00232 Pa (1.74E-005 mm Hg) Log Koa (Koawin est ): 10.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00129 Octanol/air (Koa) model: 0.0233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0446 Mackay model : 0.0938 Octanol/air (Koa) model: 0.651 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8287 E-12 cm3/molecule-sec Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.612 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7523 Log Koc: 3.876 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 = 1.514 (BCF = 32.62) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 1.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.652E+006 hours (1.938E+005 days) Half-Life from Model Lake : 5.075E+007 hours (2.114E+006 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.00156 9.23 1000 Water 13.4 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.75e+003 hr
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