Try beta.chemspider
8'-(1,4-Dioxaspiro[4.5]dec-2-yl)dihydrodispiro[cyclohexane-1,2'-[1,3]dioxino[5,4-d][1,3]dioxine-6',1''-cyclohexan]-4'(4a'H)-one
C1CCC2(CC1)OCC(O2)C3C4C(C(=O)OC5(O4)CCCCC5)OC6(O3)CCCCC6
InChI=1S/C24H36O7/c25-21-20-19(29-24(31-21)14-8-3-9-15-24)18(28-23(30-20)12-6-2-7-13-23)17-16-26-22(27-17)10-4-1-5-11-22/h17-20H,1-16H2
FYYJIKCHOSINIH-UHFFFAOYSA-N
CSID:10009628, http://www.chemspider.com/Chemical-Structure.10009628.html (accessed 02:36, Jul 4, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.30 (Adapted Stein & Brown method) Melting Pt (deg C): 224.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-011 (Modified Grain method) Subcooled liquid VP: 5.89E-009 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): 0.0009293 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.627E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -10.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5747 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6950 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3327 Biowin6 (MITI Non-Linear Model): 0.0241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0434 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): 7.85E-007 Pa (5.89E-009 mm Hg) Log Koa (Koawin est ): 17.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82 Octanol/air (Koa) model: 1.51E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.1056 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.379 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.55 Log Koc: 1.023 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 = 4.310 (BCF = 2.041e+004) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 9.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.308E+009 hours (5.451E+007 days) Half-Life from Model Lake : 1.427E+010 hours (5.947E+008 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.000189 2.76 1000 Water 0.62 4.32e+003 1000 Soil 52.8 8.64e+003 1000 Sediment 46.6 3.89e+004 0 Persistence Time: 1.48e+004 hr
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