Try beta.chemspider
Methyl 5,7-dichloro-5',6-dihydroxy-6'-methoxy-4-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate
Cc1c2c(c(c(c1Cl)O)Cl)OC3(C2=O)C(=CC(=O)C(=C3OC)O)C(=O)OC
InChI=1S/C17H12Cl2O8/c1-5-8-13(10(19)12(22)9(5)18)27-17(14(8)23)6(16(24)26-3)4-7(20)11(21)15(17)25-2/h4,21-22H,1-3H3
GKDPVOBYIGAJSD-UHFFFAOYSA-N
CSID:129506, http://www.chemspider.com/Chemical-Structure.129506.html (accessed 13:22, Apr 28, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.14 (Adapted Stein & Brown method) Melting Pt (deg C): 240.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-014 (Modified Grain method) Subcooled liquid VP: 2.61E-012 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): 424.5 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 149.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.557E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -16.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3027 Biowin2 (Non-Linear Model) : 0.0172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8263 (months ) Biowin4 (Primary Survey Model) : 3.1171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6067 Biowin6 (MITI Non-Linear Model): 0.0908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3848 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): 3.48E-010 Pa (2.61E-012 mm Hg) Log Koa (Koawin est ): 17.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+003 Octanol/air (Koa) model: 9.86E+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 = 136.7243 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 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 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 : 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 = -0.728 (BCF = 0.1869) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 2.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.279E+014 hours (2.199E+013 days) Half-Life from Model Lake : 5.759E+015 hours (2.399E+014 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.1e-005 1.75 1000 Water 33.1 1.44e+003 1000 Soil 66.9 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.54e+003 hr
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