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3-[(Cyclohexyl{1-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]butyl}amino)methyl]-6,7-dimethyl-2(1H)-quinolinone
CCCC(c1nnnn1CCOC)N(Cc2cc3cc(c(cc3[nH]c2=O)C)C)C4CCCCC4
InChI=1S/C26H38N6O2/c1-5-9-24(25-28-29-30-32(25)12-13-34-4)31(22-10-7-6-8-11-22)17-21-16-20-14-18(2)19(3)15-23(20)27-26(21)33/h14-16,22,24H,5-13,17H2,1-4H3,(H,27,33)
BGUHOLRVLCTSCK-UHFFFAOYSA-N
CSID:2454722, http://www.chemspider.com/Chemical-Structure.2454722.html (accessed 06:40, May 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.74 (Adapted Stein & Brown method) Melting Pt (deg C): 273.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-014 (Modified Grain method) Subcooled liquid VP: 1.15E-011 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): 0.5605 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.604 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 : 8.09E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.311E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -15.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2923 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7006 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1780 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6285 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): 1.53E-009 Pa (1.15E-011 mm Hg) Log Koa (Koawin est ): 19.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+003 Octanol/air (Koa) model: 5.77E+006 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 = 304.3439 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.304 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 : 3.019E+005 Log Koc: 5.480 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 = 2.293 (BCF = 196.3) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 8.09E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.563E+014 hours (6.514E+012 days) Half-Life from Model Lake : 1.705E+015 hours (7.106E+013 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.04e-006 0.595 1000 Water 4.17 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.33 3.89e+004 0 Persistence Time: 8.02e+003 hr
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