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1-{[4-(4-Morpholinyl)phenyl]amino}-1-oxo-2-propanyl N-(adamantan-1-ylcarbonyl)glycinate
CC(C(=O)Nc1ccc(cc1)N2CCOCC2)OC(=O)CNC(=O)C34CC5CC(C3)CC(C5)C4
InChI=1S/C26H35N3O5/c1-17(24(31)28-21-2-4-22(5-3-21)29-6-8-33-9-7-29)34-23(30)16-27-25(32)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-5,17-20H,6-16H2,1H3,(H,27,32)(H,28,31)
UUJFJAGJMQQHJA-UHFFFAOYSA-N
CSID:2271531, http://www.chemspider.com/Chemical-Structure.2271531.html (accessed 18:03, May 21, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.55 (Adapted Stein & Brown method) Melting Pt (deg C): 289.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-015 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 1.435 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.320E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -14.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3819 Biowin2 (Non-Linear Model) : 0.1718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7176 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1630 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4771 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): 1.96E-010 Pa (1.47E-012 mm Hg) Log Koa (Koawin est ): 17.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+004 Octanol/air (Koa) model: 8.47E+004 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 = 189.5406 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.677 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9944 Log Koc: 3.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.574E-001 L/mol-sec Kb Half-Life at pH 8: 50.966 days Kb Half-Life at pH 7: 1.395 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.908 (BCF = 80.89) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.292E+012 hours (3.038E+011 days) Half-Life from Model Lake : 7.954E+013 hours (3.314E+012 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0004 1.35 1000 Water 5.17 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.414 3.89e+004 0 Persistence Time: 7.25e+003 hr
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