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N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[3-(2-thienyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
c1cc(sc1)c2nnc3n2nc(cc3)SCC(=O)Nc4ccc5c(c4)OCCO5
InChI=1S/C19H15N5O3S2/c25-17(20-12-3-4-13-14(10-12)27-8-7-26-13)11-29-18-6-5-16-21-22-19(24(16)23-18)15-2-1-9-28-15/h1-6,9-10H,7-8,11H2,(H,20,25)
OUZKPQTYVPHZQS-UHFFFAOYSA-N
CSID:18402119, http://www.chemspider.com/Chemical-Structure.18402119.html (accessed 12:52, Apr 25, 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): 657.25 (Adapted Stein & Brown method) Melting Pt (deg C): 286.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-015 (Modified Grain method) Subcooled liquid VP: 2.3E-012 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): 7.514 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.190E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -18.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0190 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0885 (months ) Biowin4 (Primary Survey Model) : 3.5935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1180 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3532 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): 3.07E-010 Pa (2.3E-012 mm Hg) Log Koa (Koawin est ): 20.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+003 Octanol/air (Koa) model: 1.95E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.7035 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.322E+004 Log Koc: 4.366 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 = 1.510 (BCF = 32.39) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.274E+016 hours (2.197E+015 days) Half-Life from Model Lake : 5.753E+017 hours (2.397E+016 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 9.57e-008 1.64 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
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