- 2 of 2 defined stereocentres
Ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalaninate
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c2cc(c3c(c2O)C(=O)O[C@@H](C3)C)Cl
InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12-,17+/m1/s1
BPZZWRPHVVDAPT-PXAZEXFGSA-N
CSID:19751, http://www.chemspider.com/Chemical-Structure.19751.html (accessed 02:29, Oct 3, 2023)
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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.57 (Adapted Stein & Brown method) Melting Pt (deg C): 272.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-015 (Modified Grain method) Subcooled liquid VP: 9.53E-013 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): 0.2734 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.762E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -12.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2713 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1931 (months ) Biowin4 (Primary Survey Model) : 3.6302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2617 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5672 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): 1.27E-010 Pa (9.53E-013 mm Hg) Log Koa (Koawin est ): 17.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+004 Octanol/air (Koa) model: 7E+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 = 21.6668 E-12 cm3/molecule-sec Half-Life = 0.494 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.955E+004 Log Koc: 4.291 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 = 3.295 (BCF = 1971) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 1.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.148E+010 hours (3.812E+009 days) Half-Life from Model Lake : 9.98E+011 hours (4.158E+010 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.0502 11.8 1000 Water 5.93 1.44e+003 1000 Soil 66.8 2.88e+003 1000 Sediment 27.2 1.3e+004 0 Persistence Time: 3.3e+003 hr
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