Try beta.chemspider
- 1 of 1 defined stereocentres
N-{[(4-Ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-glutamic acid
CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C18H19NO8/c1-2-10-7-17(23)27-14-8-11(3-4-12(10)14)26-9-15(20)19-13(18(24)25)5-6-16(21)22/h3-4,7-8,13H,2,5-6,9H2,1H3,(H,19,20)(H,21,22)(H,24,25)/t13-/m0/s1
OQLNODLYPQXIKD-ZDUSSCGKSA-N
CSID:1385586, http://www.chemspider.com/Chemical-Structure.1385586.html (accessed 19:12, May 21, 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) = -0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.12 (Adapted Stein & Brown method) Melting Pt (deg C): 278.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-014 (Modified Grain method) Subcooled liquid VP: 6.53E-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): 1.162e+004 log Kow used: -0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0351e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.487E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.51 (KowWin est) Log Kaw used: -17.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7502 Biowin2 (Non-Linear Model) : 0.9070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1718 (weeks ) Biowin4 (Primary Survey Model) : 4.4991 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5958 Biowin6 (MITI Non-Linear Model): 0.2456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1208 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.71E-010 Pa (6.53E-012 mm Hg) Log Koa (Koawin est ): 16.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.45E+003 Octanol/air (Koa) model: 8.51E+003 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 = 261.2430 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.479 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 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 : 89.08 Log Koc: 1.950 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: -0.51 (estimated) Volatilization from Water: Henry LC: 2.18E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.217E+015 hours (2.174E+014 days) Half-Life from Model Lake : 5.691E+016 hours (2.371E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.38e-006 0.737 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight