Try beta.chemspider
Benzyl {[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
Cc1cccc(c1)Oc2coc3cc(ccc3c2=O)OCC(=O)OCc4ccccc4
InChI=1S/C25H20O6/c1-17-6-5-9-20(12-17)31-23-15-29-22-13-19(10-11-21(22)25(23)27)28-16-24(26)30-14-18-7-3-2-4-8-18/h2-13,15H,14,16H2,1H3
FFCQWYMGRYINBO-UHFFFAOYSA-N
CSID:2068343, http://www.chemspider.com/Chemical-Structure.2068343.html (accessed 23:25, Jun 15, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.69 (Adapted Stein & Brown method) Melting Pt (deg C): 231.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-011 (Modified Grain method) Subcooled liquid VP: 2.53E-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): 0.1526 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.422E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -9.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3088 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1694 (months ) Biowin4 (Primary Survey Model) : 3.6214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6604 Biowin6 (MITI Non-Linear Model): 0.4585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2035 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): 3.37E-007 Pa (2.53E-009 mm Hg) Log Koa (Koawin est ): 14.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89 Octanol/air (Koa) model: 28.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.8116 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.297E+004 Log Koc: 4.799 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.408E+001 L/mol-sec Kb Half-Life at pH 8: 13.671 hours Kb Half-Life at pH 7: 5.696 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.247 (BCF = 176.6) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.74E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.867E+007 hours (2.861E+006 days) Half-Life from Model Lake : 7.491E+008 hours (3.121E+007 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.013 0.935 1000 Water 8.35 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 21.4 1.3e+004 0 Persistence Time: 2.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight