Try beta.chemspider
Ethyl [5-(1-{cyclopentyl[(7-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]amino}butyl)-1H-tetrazol-1-yl]acetate
CCCC(c1nnnn1CC(=O)OCC)N(Cc2cc3ccc(cc3[nH]c2=O)C)C4CCCC4
InChI=1S/C25H34N6O3/c1-4-8-22(24-27-28-29-31(24)16-23(32)34-5-2)30(20-9-6-7-10-20)15-19-14-18-12-11-17(3)13-21(18)26-25(19)33/h11-14,20,22H,4-10,15-16H2,1-3H3,(H,26,33)
GAESXKISQQCEHB-UHFFFAOYSA-N
CSID:570248, http://www.chemspider.com/Chemical-Structure.570248.html (accessed 02:24, May 6, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.19 (Adapted Stein & Brown method) Melting Pt (deg C): 274.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-014 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 2.367 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.835 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 : 1.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.902E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -16.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7592 Biowin2 (Non-Linear Model) : 0.8188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9244 (months ) Biowin4 (Primary Survey Model) : 3.2524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1114 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8031 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): 1.41E-009 Pa (1.06E-011 mm Hg) Log Koa (Koawin est ): 19.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+003 Octanol/air (Koa) model: 7.57E+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 = 258.1315 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.834 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 : 2.669E+005 Log Koc: 5.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.729 (BCF = 53.58) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.129E+015 hours (4.705E+013 days) Half-Life from Model Lake : 1.232E+016 hours (5.133E+014 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 9.09e-007 0.666 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.362 1.3e+004 0 Persistence Time: 2.74e+003 hr
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