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2-{2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
CCCc1nc(c2n1[nH]c(nc2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C)C
InChI=1S/C22H30N6O4S/c1-5-7-19-23-15(3)20-22(29)24-21(25-28(19)20)17-14-16(8-9-18(17)32-6-2)33(30,31)27-12-10-26(4)11-13-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,29)
AIVNVMRJLJHFCU-UHFFFAOYSA-N
CSID:8110222, http://www.chemspider.com/Chemical-Structure.8110222.html (accessed 02:38, May 3, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.38 (Adapted Stein & Brown method) Melting Pt (deg C): 336.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-019 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 11.34 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 458.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.592E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -19.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5576 Biowin2 (Non-Linear Model) : 0.0724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6878 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8151 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4000 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5074 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): 3.83E-013 Pa (2.87E-015 mm Hg) Log Koa (Koawin est ): 21.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84E+006 Octanol/air (Koa) model: 8.2E+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 = 160.2907 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 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 : 5.592E+005 Log Koc: 5.748 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 = 1.070 (BCF = 11.74) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 1.46E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.736E+017 hours (3.64E+016 days) Half-Life from Model Lake : 9.53E+018 hours (3.971E+017 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 4.5e-006 1.6 1000 Water 16 4.32e+003 1000 Soil 83.9 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 3.96e+003 hr
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