Try beta.chemspider
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(4-vinylbenzyl)oxy]-4H-chromen-4-one
CCc1cc2c(cc1OCc3ccc(cc3)C=C)occ(c2=O)c4ccc5c(c4)OCCO5
InChI=1S/C28H24O5/c1-3-18-5-7-19(8-6-18)16-32-25-15-26-22(13-20(25)4-2)28(29)23(17-33-26)21-9-10-24-27(14-21)31-12-11-30-24/h3,5-10,13-15,17H,1,4,11-12,16H2,2H3
RGEFRPIYTNMSAZ-UHFFFAOYSA-N
CSID:1294413, http://www.chemspider.com/Chemical-Structure.1294413.html (accessed 21:29, Apr 30, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.86 (Adapted Stein & Brown method) Melting Pt (deg C): 244.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-012 (Modified Grain method) Subcooled liquid VP: 5.04E-010 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): 0.0156 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072858 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 : 1.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.877E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -9.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1684 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9948 (months ) Biowin4 (Primary Survey Model) : 3.2562 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0661 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2502 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): 6.72E-008 Pa (5.04E-010 mm Hg) Log Koa (Koawin est ): 15.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.6 Octanol/air (Koa) model: 430 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 506.4610 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.206 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.160000 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.371 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8599 Log Koc: 3.934 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 = 3.004 (BCF = 1010) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 1.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.107E+008 hours (4.613E+006 days) Half-Life from Model Lake : 1.208E+009 hours (5.032E+007 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.00536 0.441 1000 Water 3.33 1.44e+003 1000 Soil 39.7 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 3.68e+003 hr
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