Try beta.chemspider
Ethyl 1-{(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)C(c2cc3cc(c(cc3[nH]c2=O)C)C)c4nnnn4CCOC
InChI=1S/C24H32N6O4/c1-5-34-24(32)17-6-8-29(9-7-17)21(22-26-27-28-30(22)10-11-33-4)19-14-18-12-15(2)16(3)13-20(18)25-23(19)31/h12-14,17,21H,5-11H2,1-4H3,(H,25,31)
XCQJWHGCMPXDEO-UHFFFAOYSA-N
CSID:2438806, http://www.chemspider.com/Chemical-Structure.2438806.html (accessed 04:14, Apr 26, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.99 (Adapted Stein & Brown method) Melting Pt (deg C): 276.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-014 (Modified Grain method) Subcooled liquid VP: 8.39E-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): 64.01 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -18.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4655 Biowin2 (Non-Linear Model) : 0.2023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8365 (months ) Biowin4 (Primary Survey Model) : 3.1713 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0414 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3887 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): 1.12E-009 Pa (8.39E-012 mm Hg) Log Koa (Koawin est ): 20.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+003 Octanol/air (Koa) model: 2.79E+007 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 = 281.1837 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.388 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 : 6.627E+004 Log Koc: 4.821 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.427 (BCF = 2.67) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 6.2E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.044E+017 hours (8.517E+015 days) Half-Life from Model Lake : 2.23E+018 hours (9.291E+016 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.19e-008 0.628 1000 Water 35.5 1.44e+003 1000 Soil 64.4 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.47e+003 hr
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