Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,4S,8R,11S,13R,14S)-4-Isopropenyl-11-methyl-15,17,18-trioxatetracyclo[11.2.2.1~8,11~.0~1,14~]octadecane-6,9,16-trione
CC(=C)[C@H]1CC[C@@]23[C@@H](O2)[C@@H](C[C@]4(CC(=O)[C@H](O4)CC(=O)C1)C)OC3=O
InChI=1S/C19H24O6/c1-10(2)11-4-5-19-16(25-19)15(23-17(19)22)9-18(3)8-13(21)14(24-18)7-12(20)6-11/h11,14-16H,1,4-9H2,2-3H3/t11-,14+,15+,16-,18+,19-/m0/s1
UPEDUUAKRNJERO-YLPPEXNISA-N
CSID:10235828, http://www.chemspider.com/Chemical-Structure.10235828.html (accessed 23:48, May 28, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.93 (Adapted Stein & Brown method) Melting Pt (deg C): 201.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-009 (Modified Grain method) Subcooled liquid VP: 9.87E-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): 202.8 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.097E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -11.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2931 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0829 (months ) Biowin4 (Primary Survey Model) : 3.2032 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5744 Biowin6 (MITI Non-Linear Model): 0.1373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8273 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): 1.32E-005 Pa (9.87E-008 mm Hg) Log Koa (Koawin est ): 13.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.228 Octanol/air (Koa) model: 3.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.7465 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.261 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.92 (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 = 0.648 (BCF = 4.443) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 9.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+010 hours (4.675E+008 days) Half-Life from Model Lake : 1.224E+011 hours (5.1E+009 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.03e-005 2.27 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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