Try beta.chemspider
6-({[(4-Ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)hexanoic acid
CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCCCC(=O)O
InChI=1S/C19H23NO6/c1-2-13-10-19(24)26-16-11-14(7-8-15(13)16)25-12-17(21)20-9-5-3-4-6-18(22)23/h7-8,10-11H,2-6,9,12H2,1H3,(H,20,21)(H,22,23)
AAAPEXAGBQZUNL-UHFFFAOYSA-N
CSID:1381261, http://www.chemspider.com/Chemical-Structure.1381261.html (accessed 15:20, Apr 23, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.89 (Adapted Stein & Brown method) Melting Pt (deg C): 253.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-013 (Modified Grain method) Subcooled liquid VP: 1.53E-010 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): 302.9 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5422.4 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 : 2.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.724E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -12.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6852 Biowin2 (Non-Linear Model) : 0.8655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8425 (weeks ) Biowin4 (Primary Survey Model) : 4.1365 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6611 Biowin6 (MITI Non-Linear Model): 0.3994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1778 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): 2.04E-008 Pa (1.53E-010 mm Hg) Log Koa (Koawin est ): 14.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 147 Octanol/air (Koa) model: 65.3 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 = 260.9217 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.515 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 : 61.36 Log Koc: 1.788 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: 1.45 (estimated) Volatilization from Water: Henry LC: 2.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.297E+011 hours (1.791E+010 days) Half-Life from Model Lake : 4.688E+012 hours (1.953E+011 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.000544 0.738 1000 Water 29.8 360 1000 Soil 70.1 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 644 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight