Try beta.chemspider
3-{[1-(4-Methoxybenzyl)-1H-tetrazol-5-yl](4-methyl-1-piperazinyl)methyl}-6,7-dimethyl-2(1H)-quinolinone
Cc1cc2cc(c(=O)[nH]c2cc1C)C(c3nnnn3Cc4ccc(cc4)OC)N5CCN(CC5)C
InChI=1S/C26H31N7O2/c1-17-13-20-15-22(26(34)27-23(20)14-18(17)2)24(32-11-9-31(3)10-12-32)25-28-29-30-33(25)16-19-5-7-21(35-4)8-6-19/h5-8,13-15,24H,9-12,16H2,1-4H3,(H,27,34)
CUBFWXVCHJHZTR-UHFFFAOYSA-N
CSID:2434322, http://www.chemspider.com/Chemical-Structure.2434322.html (accessed 16:00, May 9, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.47 (Adapted Stein & Brown method) Melting Pt (deg C): 289.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-015 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 31.15 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 980.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.421E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -20.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5630 Biowin2 (Non-Linear Model) : 0.1122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3810 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7340 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3919 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7066 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): 1.97E-010 Pa (1.48E-012 mm Hg) Log Koa (Koawin est ): 21.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+004 Octanol/air (Koa) model: 2.18E+009 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 = 381.2748 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.198 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 4.417E+006 Log Koc: 6.645 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 = 0.680 (BCF = 4.783) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.7E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.495E+018 hours (3.123E+017 days) Half-Life from Model Lake : 8.176E+019 hours (3.407E+018 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 1.17e-009 0.505 1000 Water 29.3 4.32e+003 1000 Soil 70.6 8.64e+003 1000 Sediment 0.095 3.89e+004 0 Persistence Time: 2.52e+003 hr
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