Try beta.chemspider
- 2 of 2 defined stereocentres
N-{[(3R)-8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine
C[C@@H]1Cc2ccc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O
InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
DAEYIVCTQUFNTM-ABAIWWIYSA-N
CSID:19723, http://www.chemspider.com/Chemical-Structure.19723.html (accessed 13:30, May 26, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.33 (Adapted Stein & Brown method) Melting Pt (deg C): 273.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-015 (Modified Grain method) Subcooled liquid VP: 7.95E-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): 10.92 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.195 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 : 4.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.498E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -14.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3820 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7622 (weeks ) Biowin4 (Primary Survey Model) : 4.0423 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2373 Biowin6 (MITI Non-Linear Model): 0.0573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1918 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): 1.06E-010 Pa (7.95E-013 mm Hg) Log Koa (Koawin est ): 18.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E+004 Octanol/air (Koa) model: 8.39E+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 = 93.4431 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.374 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 : 1198 Log Koc: 3.079 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: 3.77 (estimated) Volatilization from Water: Henry LC: 4.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.673E+013 hours (1.114E+012 days) Half-Life from Model Lake : 2.916E+014 hours (1.215E+013 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.00155 2.75 1000 Water 15.9 360 1000 Soil 82.8 720 1000 Sediment 1.24 3.24e+003 0 Persistence Time: 787 hr
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