N-(3-Butoxypropyl)-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
CCCCOCCCNC(=O)Cc1c(c2ccc(c(c2oc1=O)O)O)C
InChI=1S/C19H25NO6/c1-3-4-9-25-10-5-8-20-16(22)11-14-12(2)13-6-7-15(21)17(23)18(13)26-19(14)24/h6-7,21,23H,3-5,8-11H2,1-2H3,(H,20,22)
KHJWEDQMAPSIJL-UHFFFAOYSA-N
CSID:4858117, http://www.chemspider.com/Chemical-Structure.4858117.html (accessed 10:02, Apr 19, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.14 (Adapted Stein & Brown method) Melting Pt (deg C): 254.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-015 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 557.8 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.223E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -18.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9516 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8845 (weeks ) Biowin4 (Primary Survey Model) : 4.0965 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5944 Biowin6 (MITI Non-Linear Model): 0.3826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1415 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): 1.6E-010 Pa (1.2E-012 mm Hg) Log Koa (Koawin est ): 20.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+004 Octanol/air (Koa) model: 1.31E+008 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 = 95.4465 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.345 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 5439 Log Koc: 3.736 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 = 0.692 (BCF = 4.925) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 2.97E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.758E+017 hours (1.566E+016 days) Half-Life from Model Lake : 4.1E+018 hours (1.708E+017 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 7.54e-008 0.278 1000 Water 25.1 360 1000 Soil 74.9 720 1000 Sediment 0.0736 3.24e+003 0 Persistence Time: 688 hr
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