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{[3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetonitrile
CCOc1ccccc1Oc2coc3cc(ccc3c2=O)OCC#N
InChI=1S/C19H15NO5/c1-2-22-15-5-3-4-6-16(15)25-18-12-24-17-11-13(23-10-9-20)7-8-14(17)19(18)21/h3-8,11-12H,2,10H2,1H3
UMFCBUVXJDMYME-UHFFFAOYSA-N
CSID:1529392, http://www.chemspider.com/Chemical-Structure.1529392.html (accessed 01:28, Jul 7, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.98 (Adapted Stein & Brown method) Melting Pt (deg C): 207.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-010 (Modified Grain method) Subcooled liquid VP: 5.21E-008 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): 53.04 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9795 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 : 2.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.071E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -6.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4284 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1164 (months ) Biowin4 (Primary Survey Model) : 3.5821 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8418 Biowin6 (MITI Non-Linear Model): 0.7096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3871 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): 6.95E-006 Pa (5.21E-008 mm Hg) Log Koa (Koawin est ): 9.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.432 Octanol/air (Koa) model: 0.000381 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 0.0296 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.6709 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 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): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7359 Log Koc: 3.867 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 = 0.154 (BCF = 1.425) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 2.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.301E+005 hours (1.792E+004 days) Half-Life from Model Lake : 4.693E+006 hours (1.955E+005 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.0318 0.922 1000 Water 24.7 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 0.128 1.3e+004 0 Persistence Time: 1.27e+003 hr
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