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3-[(1-Cyclopentyl-1H-tetrazol-5-yl)(4-phenyl-1-piperazinyl)methyl]-5,7-dimethyl-2(1H)-quinolinone
Cc1cc(c2cc(c(=O)[nH]c2c1)C(c3nnnn3C4CCCC4)N5CCN(CC5)c6ccccc6)C
InChI=1S/C28H33N7O/c1-19-16-20(2)23-18-24(28(36)29-25(23)17-19)26(27-30-31-32-35(27)22-10-6-7-11-22)34-14-12-33(13-15-34)21-8-4-3-5-9-21/h3-5,8-9,16-18,22,26H,6-7,10-15H2,1-2H3,(H,29,36)
ZUXFWZKSPUWNRH-UHFFFAOYSA-N
CSID:2428144, http://www.chemspider.com/Chemical-Structure.2428144.html (accessed 02:28, Jul 4, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.73 (Adapted Stein & Brown method) Melting Pt (deg C): 296.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-016 (Modified Grain method) Subcooled liquid VP: 5.81E-013 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): 0.4145 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0645 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 : 1.14E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.398E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -17.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5544 Biowin2 (Non-Linear Model) : 0.0654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4389 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6472 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4625 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0360 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-011 Pa (5.81E-013 mm Hg) Log Koa (Koawin est ): 21.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+004 Octanol/air (Koa) model: 4.29E+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 = 362.9609 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.217 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 : 5.78E+007 Log Koc: 7.762 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 = 2.313 (BCF = 205.8) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 1.14E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.129E+016 hours (4.706E+014 days) Half-Life from Model Lake : 1.232E+017 hours (5.134E+015 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 6.56e-007 0.524 1000 Water 4.15 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.4 3.89e+004 0 Persistence Time: 8.04e+003 hr
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