Try beta.chemspider
2-[2-Ethoxy-5-(1-piperidinylsulfonyl)phenyl]-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(3H)-one
CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCCCC4)C
InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)
QAYHPAMSDMZXJB-UHFFFAOYSA-N
CSID:18960738, http://www.chemspider.com/Chemical-Structure.18960738.html (accessed 15:04, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 772.87 (Adapted Stein & Brown method) Melting Pt (deg C): 340.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-019 (Modified Grain method) Subcooled liquid VP: 1.8E-015 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): 0.3052 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.312E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -15.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9802 Biowin2 (Non-Linear Model) : 0.9293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9216 (months ) Biowin4 (Primary Survey Model) : 3.3302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1245 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0409 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): 2.4E-013 Pa (1.8E-015 mm Hg) Log Koa (Koawin est ): 19.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+007 Octanol/air (Koa) model: 2.06E+007 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 = 81.3970 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.577 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 : 5.137E+004 Log Koc: 4.711 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 = 2.571 (BCF = 372.6) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 5.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.418E+014 hours (1.008E+013 days) Half-Life from Model Lake : 2.638E+015 hours (1.099E+014 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.0231 3.15 1000 Water 9.42 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 5.17 1.3e+004 0 Persistence Time: 2.49e+003 hr
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