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{[3-(4-Biphenylyloxy)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile
c1ccc(cc1)c2ccc(cc2)Oc3coc4cc(ccc4c3=O)OCC#N
InChI=1S/C23H15NO4/c24-12-13-26-19-10-11-20-21(14-19)27-15-22(23(20)25)28-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-11,14-15H,13H2
XZAKQTRLECWOLI-UHFFFAOYSA-N
CSID:1314384, http://www.chemspider.com/Chemical-Structure.1314384.html (accessed 11:04, Jul 25, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.96 (Adapted Stein & Brown method) Melting Pt (deg C): 236.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-012 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 1.179 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059842 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 : 2.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.766E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -7.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4093 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1257 (months ) Biowin4 (Primary Survey Model) : 3.4636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5425 Biowin6 (MITI Non-Linear Model): 0.2310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0037 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): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (Koawin est ): 10.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: 0.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.615 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.4975 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs 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 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 : 4.718E+004 Log Koc: 4.674 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 = 1.470 (BCF = 29.49) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 2.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.612E+005 hours (1.922E+004 days) Half-Life from Model Lake : 5.031E+006 hours (2.096E+005 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.0253 0.943 1000 Water 13.3 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 3.21 1.3e+004 0 Persistence Time: 1.7e+003 hr
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