Try beta.chemspider
3,9,11,13-Tetrahydroxy-2,4,7,8,12,14,16-heptamethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
O=C2OC(C(C(O)CC(O)C(C1(O)OC(C(C)CC1C)C(C)C(O)C2C)C)C)C
InChI=1S/C22H40O7/c1-10-8-11(2)22(27)15(6)18(24)9-17(23)12(3)16(7)28-21(26)14(5)19(25)13(4)20(10)29-22/h10-20,23-25,27H,8-9H2,1-7H3
JLPKSPJUCUKWHF-UHFFFAOYSA-N
CSID:8085493, http://www.chemspider.com/Chemical-Structure.8085493.html (accessed 03:45, Apr 24, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.56 (Adapted Stein & Brown method) Melting Pt (deg C): 245.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-016 (Modified Grain method) Subcooled liquid VP: 8.62E-014 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): 31.15 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.141E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -12.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6683 Biowin2 (Non-Linear Model) : 0.3484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6780 (weeks-months) Biowin4 (Primary Survey Model) : 3.7009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5483 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4517 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): 1.15E-011 Pa (8.62E-014 mm Hg) Log Koa (Koawin est ): 14.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+005 Octanol/air (Koa) model: 66.2 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 = 83.3446 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.540 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 : 122.1 Log Koc: 2.087 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 = 1.004 (BCF = 10.09) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.129E+010 hours (3.387E+009 days) Half-Life from Model Lake : 8.868E+011 hours (3.695E+010 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 0.124 3.08 1000 Water 25.1 900 1000 Soil 74.6 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 977 hr
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