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3-(4-Methoxyphenoxy)-8-[(4-methyl-1-piperidinyl)methyl]-4-oxo-4H-chromen-7-olate
CC1CCN(CC1)Cc2c(ccc3c2occ(c3=O)Oc4ccc(cc4)OC)[O-]
InChI=1S/C23H25NO5/c1-15-9-11-24(12-10-15)13-19-20(25)8-7-18-22(26)21(14-28-23(18)19)29-17-5-3-16(27-2)4-6-17/h3-8,14-15,25H,9-13H2,1-2H3/p-1
JTPSMWUNXITJCE-UHFFFAOYSA-M
CSID:2831564, http://www.chemspider.com/Chemical-Structure.2831564.html (accessed 17:51, Apr 28, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.35 (Adapted Stein & Brown method) Melting Pt (deg C): 226.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-012 (Modified Grain method) Subcooled liquid VP: 5.19E-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): 34.46 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.360E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -13.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8724 Biowin2 (Non-Linear Model) : 0.9146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9300 (months ) Biowin4 (Primary Survey Model) : 3.2380 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3104 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2691 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.92E-008 Pa (5.19E-010 mm Hg) Log Koa (Koawin est ): 17.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.4 Octanol/air (Koa) model: 9.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.3672 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.101 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs 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 : 1.532E+005 Log Koc: 5.185 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 = 1.674 (BCF = 47.23) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 9.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+012 hours (5.366E+010 days) Half-Life from Model Lake : 1.405E+013 hours (5.854E+011 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 1.06e-005 0.686 1000 Water 8.26 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.97e+003 hr
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