Try beta.chemspider
2,3,4,6-Tetramethoxy-5H-benzo[7]annulen-5-one
COc1cccc2cc(c(c(c2c1=O)OC)OC)OC
InChI=1S/C15H16O5/c1-17-10-7-5-6-9-8-11(18-2)14(19-3)15(20-4)12(9)13(10)16/h5-8H,1-4H3
ZEEDZJJOWWIIFH-UHFFFAOYSA-N
CSID:204871, http://www.chemspider.com/Chemical-Structure.204871.html (accessed 15:16, Apr 26, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.37 (Adapted Stein & Brown method) Melting Pt (deg C): 143.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-006 (Modified Grain method) Subcooled liquid VP: 2.35E-005 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): 508.6 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.22 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 : 1.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.051E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -8.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6712 Biowin2 (Non-Linear Model) : 0.8752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3831 (weeks-months) Biowin4 (Primary Survey Model) : 3.6485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6235 Biowin6 (MITI Non-Linear Model): 0.3840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0867 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): 0.00313 Pa (2.35E-005 mm Hg) Log Koa (Koawin est ): 9.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000957 Octanol/air (Koa) model: 0.002 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0334 Mackay model : 0.0711 Octanol/air (Koa) model: 0.138 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.5851 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.997 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.600002 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.956 Min Fraction sorbed to airborne particulates (phi): 0.0523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 92.87 Log Koc: 1.968 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 = -0.170 (BCF = 0.6763) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 1.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.377E+006 hours (2.24E+005 days) Half-Life from Model Lake : 5.866E+007 hours (2.444E+006 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.0018 0.357 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.086 8.1e+003 0 Persistence Time: 1.24e+003 hr
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