Try beta.chemspider
3-(4-methoxyphenoxy)-7-[2-oxo-2-(1-piperidyl)ethoxy]chromen-4-one
COc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OCC(=O)N4CCCCC4
InChI=1S/C23H23NO6/c1-27-16-5-7-17(8-6-16)30-21-14-29-20-13-18(9-10-19(20)23(21)26)28-15-22(25)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12,15H2,1H3
MPKDONGNUKCWNY-UHFFFAOYSA-N
CSID:1007466, http://www.chemspider.com/Chemical-Structure.1007466.html (accessed 13:41, Apr 26, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.61 (Adapted Stein & Brown method) Melting Pt (deg C): 234.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-012 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 6.839 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 610.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.231E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -12.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3387 Biowin2 (Non-Linear Model) : 0.0507 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0841 (months ) Biowin4 (Primary Survey Model) : 3.5750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3379 Biowin6 (MITI Non-Linear Model): 0.0513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6116 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): 2.24E-007 Pa (1.68E-009 mm Hg) Log Koa (Koawin est ): 15.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.4 Octanol/air (Koa) model: 343 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.0520 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.643 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec Half-Life = 0.225 Days (at 7E11 mol/cm3) Half-Life = 5.393 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 : 116.4 Log Koc: 2.066 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 = 1.637 (BCF = 43.4) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.17E+010 hours (2.571E+009 days) Half-Life from Model Lake : 6.731E+011 hours (2.805E+010 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 7.99e-005 0.762 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.69e+003 hr
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