Try beta.chemspider
Methyl 4,6'-dimethoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate
Cc1cc2c(c(c1)OC)C(=O)C3(O2)C(=CC(=O)C=C3OC)C(=O)OC
InChI=1S/C18H16O7/c1-9-5-12(22-2)15-13(6-9)25-18(16(15)20)11(17(21)24-4)7-10(19)8-14(18)23-3/h5-8H,1-4H3
KMZYINVXZDQCKC-UHFFFAOYSA-N
CSID:2299570, http://www.chemspider.com/Chemical-Structure.2299570.html (accessed 14:43, Jun 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.58 (Adapted Stein & Brown method) Melting Pt (deg C): 194.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-009 (Modified Grain method) Subcooled liquid VP: 2.68E-007 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): 222.8 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 979.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.090E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -13.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5587 Biowin2 (Non-Linear Model) : 0.7710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1216 (months ) Biowin4 (Primary Survey Model) : 3.4580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7980 Biowin6 (MITI Non-Linear Model): 0.5741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9597 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): 3.57E-005 Pa (2.68E-007 mm Hg) Log Koa (Koawin est ): 14.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.084 Octanol/air (Koa) model: 171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.752 Mackay model : 0.87 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.1976 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec Half-Life = 1.091 Days (at 7E11 mol/cm3) Half-Life = 26.194 Hrs Fraction sorbed to airborne particulates (phi): 0.811 (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 = -0.207 (BCF = 0.6208) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.748E+011 hours (2.395E+010 days) Half-Life from Model Lake : 6.271E+012 hours (2.613E+011 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 8.22e-008 0.98 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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