Try beta.chemspider
9-(Acetoxymethyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
Cc1cc(c(c2c1C(=O)Oc3c(c(c(c(c3O2)C)C(=O)O)O)COC(=O)C)C=O)O
InChI=1S/C20H16O10/c1-7-4-12(23)10(5-21)17-13(7)20(27)30-18-11(6-28-9(3)22)15(24)14(19(25)26)8(2)16(18)29-17/h4-5,23-24H,6H2,1-3H3,(H,25,26)
SKXNIRUDASOCCN-UHFFFAOYSA-N
CSID:4590118, http://www.chemspider.com/Chemical-Structure.4590118.html (accessed 02:35, May 6, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.53 (Adapted Stein & Brown method) Melting Pt (deg C): 281.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-017 (Modified Grain method) Subcooled liquid VP: 2E-014 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): 0.5807 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Esters-acid Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.717E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -15.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8321 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5747 (weeks-months) Biowin4 (Primary Survey Model) : 3.9288 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3089 Biowin6 (MITI Non-Linear Model): 0.9711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9815 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): 2.67E-012 Pa (2E-014 mm Hg) Log Koa (Koawin est ): 19.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+006 Octanol/air (Koa) model: 7.13E+006 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 = 125.8729 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.020 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 346.4 Log Koc: 2.540 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 = 0.500 (BCF = 3.162) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 3.51E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.404E+014 hours (1.418E+013 days) Half-Life from Model Lake : 3.713E+015 hours (1.547E+014 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.00226 2.04 1000 Water 11.6 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.12 8.1e+003 0 Persistence Time: 1.82e+003 hr
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