Try beta.chemspider
9-Methyl-5-(propylsulfanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CCCSc1nc2c(c3c(s2)CC(CC3)C)c4n1cnn4
InChI=1S/C15H18N4S2/c1-3-6-20-15-17-14-12(13-18-16-8-19(13)15)10-5-4-9(2)7-11(10)21-14/h8-9H,3-7H2,1-2H3
RZVMEOJWRCJDQI-UHFFFAOYSA-N
CSID:4959005, http://www.chemspider.com/Chemical-Structure.4959005.html (accessed 09:56, Apr 26, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.55 (Adapted Stein & Brown method) Melting Pt (deg C): 187.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-008 (Modified Grain method) Subcooled liquid VP: 5.98E-007 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): 0.256 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.948E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -6.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5959 Biowin2 (Non-Linear Model) : 0.1804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4954 (weeks-months) Biowin4 (Primary Survey Model) : 3.3883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0558 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3129 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): 7.97E-005 Pa (5.98E-007 mm Hg) Log Koa (Koawin est ): 11.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0376 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.576 Mackay model : 0.751 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.8124 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.981 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.804E+004 Log Koc: 4.945 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 = 3.423 (BCF = 2646) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.359E+004 hours (3483 days) Half-Life from Model Lake : 9.12E+005 hours (3.8E+004 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.00713 0.268 1000 Water 8.46 900 1000 Soil 51.2 1.8e+003 1000 Sediment 40.3 8.1e+003 0 Persistence Time: 1.74e+003 hr
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