Try beta.chemspider
Methyl 3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulene-8-carboxylate
COC(=O)c1cc2ccc(c(c2c(c(=O)c1)O)O)O
InChI=1S/C13H10O6/c1-19-13(18)7-4-6-2-3-8(14)11(16)10(6)12(17)9(15)5-7/h2-5,14,16H,1H3,(H,15,17)
DQWQITFUWFBXON-UHFFFAOYSA-N
CSID:4274519, http://www.chemspider.com/Chemical-Structure.4274519.html (accessed 21:14, Apr 24, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.69 (Adapted Stein & Brown method) Melting Pt (deg C): 205.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-013 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 4007 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 243.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.959E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -10.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2799 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2173 (weeks ) Biowin4 (Primary Survey Model) : 4.0645 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9021 Biowin6 (MITI Non-Linear Model): 0.7992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6407 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.6E-009 Pa (5.7E-011 mm Hg) Log Koa (Koawin est ): 11.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 395 Octanol/air (Koa) model: 0.156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.7957 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.615000 E-17 cm3/molecule-sec Half-Life = 0.058 Days (at 7E11 mol/cm3) Half-Life = 1.402 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 2.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.733E+009 hours (1.555E+008 days) Half-Life from Model Lake : 4.072E+010 hours (1.697E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0468 0.604 1000 Water 40.9 360 1000 Soil 59 720 1000 Sediment 0.0794 3.24e+003 0 Persistence Time: 434 hr
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