N-{[(2-Methyl-2-propanyl)oxy]carbonyl}alanylalanyl-N-(4-methyl-2-oxo-1,2-dihydro-7-quinolinyl)alaninamide
Cc1cc(=O)[nH]c2c1ccc(c2)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C
InChI=1S/C24H33N5O6/c1-12-10-19(30)29-18-11-16(8-9-17(12)18)28-22(33)14(3)26-20(31)13(2)25-21(32)15(4)27-23(34)35-24(5,6)7/h8-11,13-15H,1-7H3,(H,25,32)(H,26,31)(H,27,34)(H,28,33)(H,29,30)
OMELCXXTIBQUEY-UHFFFAOYSA-N
CSID:342973, http://www.chemspider.com/Chemical-Structure.342973.html (accessed 18:03, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 806.06 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-020 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 35.19 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.930E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -23.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2516 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6461 (recalcitrant) Biowin4 (Primary Survey Model) : 4.0062 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3321 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1183 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): 2.97E-014 Pa (2.23E-016 mm Hg) Log Koa (Koawin est ): 23.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+008 Octanol/air (Koa) model: 8.26E+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 = 168.8929 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.760 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.075000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.527 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 : 5.354E+005 Log Koc: 5.729 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.09 (estimated) Volatilization from Water: Henry LC: 8.94E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+022 hours (6.025E+020 days) Half-Life from Model Lake : 1.578E+023 hours (6.573E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 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 1.01e-008 1.14 1000 Water 53 4.32e+003 1000 Soil 46.9 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
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