Try beta.chemspider
Ethyl [5-(1-{cyclopentyl[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino}propyl)-1H-tetrazol-1-yl]acetate
CCC(c1nnnn1CC(=O)OCC)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C5CCCC5
InChI=1S/C25H32N6O5/c1-3-20(24-27-28-29-31(24)15-23(32)34-4-2)30(18-7-5-6-8-18)14-17-11-16-12-21-22(36-10-9-35-21)13-19(16)26-25(17)33/h11-13,18,20H,3-10,14-15H2,1-2H3,(H,26,33)
AZJHSFUKERYONS-UHFFFAOYSA-N
CSID:2450749, http://www.chemspider.com/Chemical-Structure.2450749.html (accessed 03:21, Jun 1, 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) = 0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.33 (Adapted Stein & Brown method) Melting Pt (deg C): 284.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-015 (Modified Grain method) Subcooled liquid VP: 2.92E-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): 339.9 log Kow used: 0.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5053 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 : 9.31E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.589E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.40 (KowWin est) Log Kaw used: -19.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4743 Biowin2 (Non-Linear Model) : 0.3340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8640 (months ) Biowin4 (Primary Survey Model) : 3.3436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1562 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6811 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): 3.89E-010 Pa (2.92E-012 mm Hg) Log Koa (Koawin est ): 19.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E+003 Octanol/air (Koa) model: 1.62E+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 = 165.8997 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 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 : 1.017E+004 Log Koc: 4.007 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 = 0.500 (BCF = 3.162) log Kow used: 0.40 (estimated) Volatilization from Water: Henry LC: 9.31E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.403E+018 hours (5.845E+016 days) Half-Life from Model Lake : 1.53E+019 hours (6.376E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.6e-009 0.875 1000 Water 47.7 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
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