Try beta.chemspider
7-Chloro-4,6-dimethoxy-6'-methyl-2'H,3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',3-dione
CC1CCCC(=O)C12C(=O)c3c(cc(c(c3O2)Cl)OC)OC
InChI=1S/C16H17ClO5/c1-8-5-4-6-11(18)16(8)15(19)12-9(20-2)7-10(21-3)13(17)14(12)22-16/h7-8H,4-6H2,1-3H3
GRCGJNQSUAPUMF-UHFFFAOYSA-N
CSID:541029, http://www.chemspider.com/Chemical-Structure.541029.html (accessed 14:54, May 17, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.78 (Adapted Stein & Brown method) Melting Pt (deg C): 174.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-007 (Modified Grain method) Subcooled liquid VP: 7.62E-006 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): 120.3 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82240 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.708E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -8.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7308 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0252 (months ) Biowin4 (Primary Survey Model) : 3.0515 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1336 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7012 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): 0.00102 Pa (7.62E-006 mm Hg) Log Koa (Koawin est ): 11.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00295 Octanol/air (Koa) model: 0.0349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0964 Mackay model : 0.191 Octanol/air (Koa) model: 0.736 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.6399 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.794 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.824801 E-17 cm3/molecule-sec Half-Life = 0.146 Days (at 7E11 mol/cm3) Half-Life = 3.515 Hrs Fraction sorbed to airborne particulates (phi): 0.144 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.980 (BCF = 9.543) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 2.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.058E+007 hours (1.691E+006 days) Half-Life from Model Lake : 4.427E+008 hours (1.845E+007 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.000194 1.09 1000 Water 19.6 1.44e+003 1000 Soil 80.3 2.88e+003 1000 Sediment 0.0981 1.3e+004 0 Persistence Time: 2.06e+003 hr
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