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3-[(Cyclohexyl{1-[1-(tetrahydro-2-furanylmethyl)-1H-tetrazol-5-yl]butyl}amino)methyl]-6-methyl-2(1H)-quinolinone
CCCC(c1nnnn1CC2CCCO2)N(Cc3cc4cc(ccc4[nH]c3=O)C)C5CCCCC5
InChI=1S/C27H38N6O2/c1-3-8-25(26-29-30-31-33(26)18-23-11-7-14-35-23)32(22-9-5-4-6-10-22)17-21-16-20-15-19(2)12-13-24(20)28-27(21)34/h12-13,15-16,22-23,25H,3-11,14,17-18H2,1-2H3,(H,28,34)
AOMGFNKEJMBVMM-UHFFFAOYSA-N
CSID:2455249, http://www.chemspider.com/Chemical-Structure.2455249.html (accessed 03:50, Jun 5, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.13 (Adapted Stein & Brown method) Melting Pt (deg C): 282.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-015 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 0.2881 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.374 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 : 7.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.176E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -16.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2319 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7489 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9963 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2252 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6192 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): 5.03E-010 Pa (3.77E-012 mm Hg) Log Koa (Koawin est ): 20.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E+003 Octanol/air (Koa) model: 1.16E+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 = 234.4893 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs 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 : 6.348E+005 Log Koc: 5.803 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 = 2.485 (BCF = 305.2) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 7.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.786E+015 hours (7.444E+013 days) Half-Life from Model Lake : 1.949E+016 hours (8.12E+014 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 5.68e-007 0.709 1000 Water 3.92 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.42 3.89e+004 0 Persistence Time: 8.23e+003 hr
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