Try beta.chemspider
3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy-2-methyl-4H-chromen-4-one
Cc1c(c(=O)c2c(cc(cc2o1)O)O)c3ccc4c(c3)OCCCO4
InChI=1S/C19H16O6/c1-10-17(11-3-4-14-15(7-11)24-6-2-5-23-14)19(22)18-13(21)8-12(20)9-16(18)25-10/h3-4,7-9,20-21H,2,5-6H2,1H3
LVOYLLOLYGVLEE-UHFFFAOYSA-N
CSID:4538670, http://www.chemspider.com/Chemical-Structure.4538670.html (accessed 08:45, May 16, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.87 (Adapted Stein & Brown method) Melting Pt (deg C): 218.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-012 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 4.592 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.204E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -13.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2197 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3630 (weeks-months) Biowin4 (Primary Survey Model) : 3.6452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6322 Biowin6 (MITI Non-Linear Model): 0.4523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2229 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): 3.47E-008 Pa (2.6E-010 mm Hg) Log Koa (Koawin est ): 17.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 86.5 Octanol/air (Koa) model: 9.77E+004 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 = 254.8930 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.107E+004 Log Koc: 4.492 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 = 1.858 (BCF = 72.05) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.836E+011 hours (2.848E+010 days) Half-Life from Model Lake : 7.458E+012 hours (3.107E+011 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 5.35e-005 0.288 1000 Water 10.3 900 1000 Soil 83.5 1.8e+003 1000 Sediment 6.26 8.1e+003 0 Persistence Time: 1.96e+003 hr
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