Try beta.chemspider
[5,12,16,16-Tetramethyl-8,13-dioxo-6-(tetrahydro-3-furanyl)-7,10,17,20-tetraoxahexacyclo[12.4.2.0~1,15~.0~2,12~.0~5,11~.0~9,11~]icos-18-yl]acetic acid
CC1(C2C3C(=O)C4(C(C2(CO3)C(O1)CC(=O)O)CCC5(C46C(O6)C(=O)OC5C7CCOC7)C)C)C
InChI=1S/C26H34O9/c1-22(2)17-16-18(29)24(4)13(25(17,11-32-16)14(34-22)9-15(27)28)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h12-14,16-17,19-20H,5-11H2,1-4H3,(H,27,28)
OZEAJHBDDILPIM-UHFFFAOYSA-N
CSID:382724, http://www.chemspider.com/Chemical-Structure.382724.html (accessed 18:56, Apr 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.11 (Adapted Stein & Brown method) Melting Pt (deg C): 262.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-013 (Modified Grain method) Subcooled liquid VP: 5.11E-011 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): 165.9 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2870.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.91E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.019E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -18.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5414 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5022 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9261 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4959 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6336 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): 6.81E-009 Pa (5.11E-011 mm Hg) Log Koa (Koawin est ): 19.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 440 Octanol/air (Koa) model: 1.15E+007 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 = 76.6461 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.675 Hrs Ozone Reaction: No Ozone Reaction Estimation 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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 9.91E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.309E+017 hours (5.452E+015 days) Half-Life from Model Lake : 1.427E+018 hours (5.948E+016 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.29e-009 3.35 1000 Water 42.4 4.32e+003 1000 Soil 57.5 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.86e+003 hr
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