- 2 of 2 defined stereocentres
N-{[(3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine
C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
RWQKHEORZBHNRI-BMIGLBTASA-N
CSID:390954, http://www.chemspider.com/Chemical-Structure.390954.html (accessed 16:41, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.41 Log Kow (Exper. database match) = 4.74 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.02 (Adapted Stein & Brown method) Melting Pt (deg C): 282.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-015 (Modified Grain method) MP (exp database): 169 deg C Subcooled liquid VP: 2.32E-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): 0.9872 log Kow used: 4.74 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Salicylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.069E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (exp database) Log Kaw used: -14.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1831 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4795 (weeks-months) Biowin4 (Primary Survey Model) : 3.8273 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1328 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4987 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): 3.09E-011 Pa (2.32E-013 mm Hg) Log Koa (Koawin est ): 19.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+004 Octanol/air (Koa) model: 1.06E+007 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 = 24.8299 E-12 cm3/molecule-sec Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.169 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 : 1981 Log Koc: 3.297 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: 4.74 (expkow database) Volatilization from Water: Henry LC: 3.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.771E+013 hours (1.571E+012 days) Half-Life from Model Lake : 4.114E+014 hours (1.714E+013 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 6.95e-005 10.3 1000 Water 9.25 900 1000 Soil 78.8 1.8e+003 1000 Sediment 11.9 8.1e+003 0 Persistence Time: 2.08e+003 hr
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