Try beta.chemspider
6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine-1,4,12,15-tetrone
O=C\2C=1OCCOCCOC=3C(=O)/C=C\C(=O)C=3OCCOCCOC=1C(=O)/C=C/2
InChI=1S/C20H20O10/c21-13-1-2-14(22)18-17(13)27-9-5-25-7-11-29-19-15(23)3-4-16(24)20(19)30-12-8-26-6-10-28-18/h1-4H,5-12H2
CZYWYYHYUUKZBC-UHFFFAOYSA-N
CSID:9971046, http://www.chemspider.com/Chemical-Structure.9971046.html (accessed 07:52, May 11, 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) = -1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.97 (Adapted Stein & Brown method) Melting Pt (deg C): 254.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-012 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 6.323e+004 log Kow used: -1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.478E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.69 (KowWin est) Log Kaw used: -19.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5094 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1283 (months ) Biowin4 (Primary Survey Model) : 3.0939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1239 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5292 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): 7.17E-008 Pa (5.38E-010 mm Hg) Log Koa (Koawin est ): 17.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.8 Octanol/air (Koa) model: 2.3E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.1199 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.209 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.100000 E-17 cm3/molecule-sec Half-Life = 0.126 Days (at 7E11 mol/cm3) Half-Life = 3.022 Hrs 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: -1.69 (estimated) Volatilization from Water: Henry LC: 5.34E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.248E+018 hours (9.367E+016 days) Half-Life from Model Lake : 2.452E+019 hours (1.022E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.78e-011 1.34 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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