Try beta.chemspider
3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-7-[(4-methoxybenzyl)oxy]-2-methyl-6-propyl-4H-chromen-4-one
CCCc1cc2c(cc1OCc3ccc(cc3)OC)oc(c(c2=O)c4ccc5c(c4)OCCCO5)C
InChI=1S/C30H30O6/c1-4-6-21-15-24-27(17-26(21)35-18-20-7-10-23(32-3)11-8-20)36-19(2)29(30(24)31)22-9-12-25-28(16-22)34-14-5-13-33-25/h7-12,15-17H,4-6,13-14,18H2,1-3H3
BWHSAJFCYOPCOG-UHFFFAOYSA-N
CSID:1307127, http://www.chemspider.com/Chemical-Structure.1307127.html (accessed 10:04, Jun 10, 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) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.06 (Adapted Stein & Brown method) Melting Pt (deg C): 261.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-013 (Modified Grain method) Subcooled liquid VP: 5.78E-011 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): 0.001976 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027336 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 : 3.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.892E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -9.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2784 Biowin2 (Non-Linear Model) : 0.0200 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8349 (months ) Biowin4 (Primary Survey Model) : 3.2669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0373 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0313 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): 7.71E-009 Pa (5.78E-011 mm Hg) Log Koa (Koawin est ): 16.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 389 Octanol/air (Koa) model: 6.93E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 491.3239 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.674 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.872499 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.530 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 : 4.836E+004 Log Koc: 4.685 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 = 3.550 (BCF = 3546) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 3.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.659E+008 hours (1.524E+007 days) Half-Life from Model Lake : 3.991E+009 hours (1.663E+008 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 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 0.00452 0.433 1000 Water 1.83 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.43e+003 hr
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