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- 1 of 1 defined stereocentres
(2S)-2-{[(7-Methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetyl]amino}-3-phenylpropanoate
Cc1c(ccc2c1oc(=O)cc2CC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])OC
InChI=1S/C22H21NO6/c1-13-18(28-2)9-8-16-15(12-20(25)29-21(13)16)11-19(24)23-17(22(26)27)10-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3,(H,23,24)(H,26,27)/p-1/t17-/m0/s1
XMUZJWQMFCEEEZ-KRWDZBQOSA-M
CSID:1411371, http://www.chemspider.com/Chemical-Structure.1411371.html (accessed 17:11, Jul 8, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.64 (Adapted Stein & Brown method) Melting Pt (deg C): 275.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-014 (Modified Grain method) Subcooled liquid VP: 9.11E-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): 9.723 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.637 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.455E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -15.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3857 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5901 (weeks-months) Biowin4 (Primary Survey Model) : 4.0422 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4312 Biowin6 (MITI Non-Linear Model): 0.1546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4315 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): 1.21E-009 Pa (9.11E-012 mm Hg) Log Koa (Koawin est ): 18.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E+003 Octanol/air (Koa) model: 1.45E+006 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 = 76.9925 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.667 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 : 2329 Log Koc: 3.367 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 = 0.500 (BCF = 3.162) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 3.77E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.088E+014 hours (1.287E+013 days) Half-Life from Model Lake : 3.369E+015 hours (1.404E+014 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 5.51e-006 1.26 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.271 8.1e+003 0 Persistence Time: 1.77e+003 hr
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