Try beta.chemspider
2-[(1-Naphthyloxy)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
c1ccc2c(c1)cccc2OCc3nc4c5c6c(sc5ncn4n3)CCCC6
InChI=1S/C22H18N4OS/c1-2-8-15-14(6-1)7-5-10-17(15)27-12-19-24-21-20-16-9-3-4-11-18(16)28-22(20)23-13-26(21)25-19/h1-2,5-8,10,13H,3-4,9,11-12H2
PUMBXBBQMGZHOX-UHFFFAOYSA-N
CSID:947273, http://www.chemspider.com/Chemical-Structure.947273.html (accessed 06:31, Jun 17, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.50 (Adapted Stein & Brown method) Melting Pt (deg C): 243.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-012 (Modified Grain method) Subcooled liquid VP: 5.81E-010 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): 0.00297 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.298E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -11.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8048 Biowin2 (Non-Linear Model) : 0.7157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1373 (months ) Biowin4 (Primary Survey Model) : 3.2302 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3043 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2403 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): 7.75E-008 Pa (5.81E-010 mm Hg) Log Koa (Koawin est ): 17.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.7 Octanol/air (Koa) model: 4.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.8211 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.442E+006 Log Koc: 6.388 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 = 3.796 (BCF = 6257) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 8.91E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.292E+010 hours (5.382E+008 days) Half-Life from Model Lake : 1.409E+011 hours (5.872E+009 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.000589 1.22 1000 Water 2.86 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 44.4 1.3e+004 0 Persistence Time: 4.87e+003 hr
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