Try beta.chemspider
Dimethyl 1,4,5,6,7,7-hexamethyl-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CC1=C(C2(C(=C(C1(C(=O)C2(C)C)C)C(=O)OC)C(=O)OC)C)C
InChI=1S/C18H24O5/c1-9-10(2)18(6)12(14(20)23-8)11(13(19)22-7)17(9,5)15(21)16(18,3)4/h1-8H3
PYRVMRIVAICSQC-UHFFFAOYSA-N
CSID:4318017, http://www.chemspider.com/Chemical-Structure.4318017.html (accessed 16:49, Jul 27, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.92 (Adapted Stein & Brown method) Melting Pt (deg C): 121.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-006 (Modified Grain method) Subcooled liquid VP: 6.5E-005 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): 0.645 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 159.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.706E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -7.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3984 Biowin2 (Non-Linear Model) : 0.7302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1127 (months ) Biowin4 (Primary Survey Model) : 3.3609 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7703 Biowin6 (MITI Non-Linear Model): 0.5877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8514 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): 0.00867 Pa (6.5E-005 mm Hg) Log Koa (Koawin est ): 12.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000346 Octanol/air (Koa) model: 0.845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0269 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.9407 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 202 Log Koc: 2.305 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.051 (BCF = 1123) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 5.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.992E+006 hours (8.302E+004 days) Half-Life from Model Lake : 2.173E+007 hours (9.056E+005 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.00202 1.31 1000 Water 6.85 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 15.7 1.3e+004 0 Persistence Time: 3.22e+003 hr
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