Try beta.chemspider
5-Cyclopropyl-3-(ethylsulfanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CCSc1nnc2n1c(nc3c2c4c(s3)CCCC4)C5CC5
InChI=1S/C16H18N4S2/c1-2-21-16-19-18-14-12-10-5-3-4-6-11(10)22-15(12)17-13(20(14)16)9-7-8-9/h9H,2-8H2,1H3
UBJVMLSEMNZMQP-UHFFFAOYSA-N
CSID:749832, http://www.chemspider.com/Chemical-Structure.749832.html (accessed 09:00, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.04 (Adapted Stein & Brown method) Melting Pt (deg C): 203.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 8.74E-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): 0.006338 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.821E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -9.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7542 Biowin2 (Non-Linear Model) : 0.5118 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2443 (months ) Biowin4 (Primary Survey Model) : 3.1654 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2634 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0225 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-005 Pa (8.74E-008 mm Hg) Log Koa (Koawin est ): 15.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 670 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.8642 E-12 cm3/molecule-sec Half-Life = 0.634 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.724E+005 Log Koc: 5.435 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 = 3.806 (BCF = 6395) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 6.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.679E+008 hours (6.995E+006 days) Half-Life from Model Lake : 1.831E+009 hours (7.631E+007 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.000254 15.2 1000 Water 2.8 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 4.96e+003 hr
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