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3-Ethyl-7-[(4-methoxybenzyl)oxy]-4,8-dimethyl-2H-chromen-2-one
CCc1c(c2ccc(c(c2oc1=O)C)OCc3ccc(cc3)OC)C
InChI=1S/C21H22O4/c1-5-17-13(2)18-10-11-19(14(3)20(18)25-21(17)22)24-12-15-6-8-16(23-4)9-7-15/h6-11H,5,12H2,1-4H3
UQDWOGHNUCBSAY-UHFFFAOYSA-N
CSID:793094, http://www.chemspider.com/Chemical-Structure.793094.html (accessed 11:07, May 11, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.01 (Adapted Stein & Brown method) Melting Pt (deg C): 189.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-007 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): 0.1418 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025534 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.379E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -6.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0791 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4005 (weeks-months) Biowin4 (Primary Survey Model) : 3.6742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5253 Biowin6 (MITI Non-Linear Model): 0.3184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1996 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): 1.65E-005 Pa (1.24E-007 mm Hg) Log Koa (Koawin est ): 12.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.181 Octanol/air (Koa) model: 0.282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.868 Mackay model : 0.936 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.1590 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.308 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.71E+004 Log Koc: 4.433 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 = 3.547 (BCF = 3523) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 7.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.526E+005 hours (6357 days) Half-Life from Model Lake : 1.664E+006 hours (6.935E+004 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.00676 0.277 1000 Water 7.05 900 1000 Soil 46.1 1.8e+003 1000 Sediment 46.8 8.1e+003 0 Persistence Time: 1.92e+003 hr
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