- 1 of 1 defined stereocentres
Methyl (2R)-phenyl{[(2-phenyl-4-quinolinyl)carbonyl]amino}acetate
COC(=O)[C@@H](c1ccccc1)NC(=O)c2cc(nc3c2cccc3)c4ccccc4
InChI=1S/C25H20N2O3/c1-30-25(29)23(18-12-6-3-7-13-18)27-24(28)20-16-22(17-10-4-2-5-11-17)26-21-15-9-8-14-19(20)21/h2-16,23H,1H3,(H,27,28)/t23-/m1/s1
IUMQXQJZIHWLIN-HSZRJFAPSA-N
CSID:5037117, http://www.chemspider.com/Chemical-Structure.5037117.html (accessed 15:37, Mar 29, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.05 (Adapted Stein & Brown method) Melting Pt (deg C): 262.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-013 (Modified Grain method) Subcooled liquid VP: 4.83E-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): 0.6954 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.077E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -14.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1993 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4531 (weeks-months) Biowin4 (Primary Survey Model) : 3.7199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1170 Biowin6 (MITI Non-Linear Model): 0.0292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6015 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): 6.44E-009 Pa (4.83E-011 mm Hg) Log Koa (Koawin est ): 18.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 466 Octanol/air (Koa) model: 6.4E+005 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 = 24.2071 E-12 cm3/molecule-sec Half-Life = 0.442 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.302 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 : 6.166E+005 Log Koc: 5.790 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec Kb Half-Life at pH 8: 2.305 years Kb Half-Life at pH 7: 23.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.605 (BCF = 402.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.37E+012 hours (2.654E+011 days) Half-Life from Model Lake : 6.949E+013 hours (2.896E+012 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 4.29e-005 10.6 1000 Water 10.5 900 1000 Soil 84.7 1.8e+003 1000 Sediment 4.85 8.1e+003 0 Persistence Time: 1.94e+003 hr
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