Try beta.chemspider
Methyl 6,8-dichloro-5-hydroxy-6'-methoxy-7-methyl-4,4'-dioxo-4H-spiro[1,3-benzodioxine-2,1'-cyclohexa[2,5]diene]-2'-carboxylate
Cc1c(c(c2c(c1Cl)OC3(C(=CC(=O)C=C3OC)C(=O)OC)OC2=O)O)Cl
InChI=1S/C17H12Cl2O8/c1-6-11(18)13(21)10-14(12(6)19)26-17(27-16(10)23)8(15(22)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3
UUKUTWRPYUMVID-UHFFFAOYSA-N
CSID:532678, http://www.chemspider.com/Chemical-Structure.532678.html (accessed 01:06, May 12, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.39 (Adapted Stein & Brown method) Melting Pt (deg C): 234.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-012 (Modified Grain method) Subcooled liquid VP: 1.86E-010 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): 0.2702 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.083E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -13.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3113 Biowin2 (Non-Linear Model) : 0.3474 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8290 (months ) Biowin4 (Primary Survey Model) : 3.2388 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6777 Biowin6 (MITI Non-Linear Model): 0.1589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0274 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): 2.48E-008 Pa (1.86E-010 mm Hg) Log Koa (Koawin est ): 18.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 121 Octanol/air (Koa) model: 1.09E+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 = 126.0738 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 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 : 38.8 Log Koc: 1.589 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 = 2.993 (BCF = 985.1) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 1.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+012 hours (4.322E+010 days) Half-Life from Model Lake : 1.132E+013 hours (4.715E+011 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 2.94e-005 1.89 1000 Water 4.82 1.44e+003 1000 Soil 66.3 2.88e+003 1000 Sediment 28.9 1.3e+004 0 Persistence Time: 3.97e+003 hr
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