- 1 of 1 defined stereocentres
5-Ethyl-N-{(2S)-1-[(3-hydroxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)N[C@@H](C(C)C)C(=O)NCCCO
InChI=1S/C21H27N3O6/c1-4-24-10-14(19(26)13-8-16-17(9-15(13)24)30-11-29-16)20(27)23-18(12(2)3)21(28)22-6-5-7-25/h8-10,12,18,25H,4-7,11H2,1-3H3,(H,22,28)(H,23,27)/t18-/m0/s1
NGCXAPVACAPWMO-SFHVURJKSA-N
CSID:6374783, http://www.chemspider.com/Chemical-Structure.6374783.html (accessed 14:39, Mar 28, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.51 (Adapted Stein & Brown method) Melting Pt (deg C): 292.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.95E-019 (Modified Grain method) Subcooled liquid VP: 8.38E-016 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): 55.56 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.849E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -20.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1932 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9347 (months ) Biowin4 (Primary Survey Model) : 3.6298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4478 Biowin6 (MITI Non-Linear Model): 0.1162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1285 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-013 Pa (8.38E-016 mm Hg) Log Koa (Koawin est ): 22.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+007 Octanol/air (Koa) model: 1.66E+010 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 = 161.9298 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 20.56 Log Koc: 1.313 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 = -0.718 (BCF = 0.1915) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 2.94E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.069E+019 hours (1.695E+018 days) Half-Life from Model Lake : 4.439E+020 hours (1.85E+019 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 5.07e-007 1.57 1000 Water 25.1 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
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