Try beta.chemspider
N-{[(2-Oxo-2H-chromen-7-yl)oxy]acetyl}alanine
CC(C(=O)O)NC(=O)COc1ccc2ccc(=O)oc2c1
InChI=1S/C14H13NO6/c1-8(14(18)19)15-12(16)7-20-10-4-2-9-3-5-13(17)21-11(9)6-10/h2-6,8H,7H2,1H3,(H,15,16)(H,18,19)
UDRVTWQZLDGECH-UHFFFAOYSA-N
CSID:3010272, http://www.chemspider.com/Chemical-Structure.3010272.html (accessed 23:52, May 9, 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) = -0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.87 (Adapted Stein & Brown method) Melting Pt (deg C): 223.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-011 (Modified Grain method) Subcooled liquid VP: 6.8E-009 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): 5.596e+004 log Kow used: -0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.465E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.71 (KowWin est) Log Kaw used: -12.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7185 Biowin2 (Non-Linear Model) : 0.9457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9975 (weeks ) Biowin4 (Primary Survey Model) : 4.2377 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5287 Biowin6 (MITI Non-Linear Model): 0.2628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2175 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): 9.07E-007 Pa (6.8E-009 mm Hg) Log Koa (Koawin est ): 11.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31 Octanol/air (Koa) model: 0.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.7687 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.71 (estimated) Volatilization from Water: Henry LC: 1.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.426E+010 hours (3.928E+009 days) Half-Life from Model Lake : 1.028E+012 hours (4.285E+010 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 4.83e-005 0.867 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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