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4-({[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)butanoic acid
Cc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCC(=O)O
InChI=1S/C16H17NO6/c1-10-7-16(21)23-13-8-11(4-5-12(10)13)22-9-14(18)17-6-2-3-15(19)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18)(H,19,20)
RFRPVICVZFRKIJ-UHFFFAOYSA-N
CSID:1270485, http://www.chemspider.com/Chemical-Structure.1270485.html (accessed 16:11, 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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.07 (Adapted Stein & Brown method) Melting Pt (deg C): 237.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-012 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 9819 log Kow used: -0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9565e+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 : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.649E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7052 Biowin2 (Non-Linear Model) : 0.9212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9355 (weeks ) Biowin4 (Primary Survey Model) : 4.1973 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6380 Biowin6 (MITI Non-Linear Model): 0.3819 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0999 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): 1.61E-007 Pa (1.21E-009 mm Hg) Log Koa (Koawin est ): 13.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.6 Octanol/air (Koa) model: 5.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.1303 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.950 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): 0.999 (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: -0.02 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.425E+011 hours (3.927E+010 days) Half-Life from Model Lake : 1.028E+013 hours (4.284E+011 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 3e-005 0.746 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 582 hr
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