- 8 of 8 defined stereocentres
(1S,3R,5S,6R,8R,11R,12S,13S)-3-(3-Furyl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.1~8,11~.0~1,5~.0~6,12~]heptadecane-10,15-dione
O=C1O[C@H]4C[C@@H]1[C@H]3[C@H]6OC(=O)[C@]5(O[C@@H](c2ccoc2)C[C@]5([C@@H]3C4)C)C6
InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1
QEANLIISUSNNDX-YHPVUIEZSA-N
CSID:8150354, http://www.chemspider.com/Chemical-Structure.8150354.html (accessed 23:48, Dec 6, 2023)
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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.62 (Adapted Stein & Brown method) Melting Pt (deg C): 200.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 7.53E-008 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): 3873 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.240E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -8.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2167 Biowin2 (Non-Linear Model) : 0.3548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2857 (weeks-months) Biowin4 (Primary Survey Model) : 3.4922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6683 Biowin6 (MITI Non-Linear Model): 0.2908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3615 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): 1E-005 Pa (7.53E-008 mm Hg) Log Koa (Koawin est ): 8.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.299 Octanol/air (Koa) model: 0.000153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 0.0121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.1764 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1351 Log Koc: 3.131 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: 0.28 (estimated) Volatilization from Water: Henry LC: 7.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.451E+007 hours (6.044E+005 days) Half-Life from Model Lake : 1.582E+008 hours (6.594E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0153 2.05 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0897 8.1e+003 0 Persistence Time: 932 hr
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