Try beta.chemspider
- 8 of 8 defined stereocentres
(1R,2R,10R,11S,13S,14S,16R)-10,14-Dimethyl-16-[(2R)-6-methyl-2-heptanyl]-7-oxo-15,19-dioxapentacyclo[14.2.1.0~1,14~.0~2,11~.0~5,10~]nonadeca-5,8-dien-13-yl acetate
C[C@H](CCCC(C)C)[C@]12CC[C@@]3(O1)[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4C[C@@H]([C@@]3(O2)C)OC(=O)C)C
InChI=1S/C29H42O5/c1-18(2)8-7-9-19(3)29-15-14-28(34-29)23-11-10-21-16-22(31)12-13-26(21,5)24(23)17-25(32-20(4)30)27(28,6)33-29/h12-13,16,18-19,23-25H,7-11,14-15,17H2,1-6H3/t19-,23-,24+,25+,26+,27+,28-,29+/m1/s1
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CSID:10208264, http://www.chemspider.com/Chemical-Structure.10208264.html (accessed 05:14, Apr 30, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.20 (Adapted Stein & Brown method) Melting Pt (deg C): 211.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-010 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 0.001256 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00021581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.558E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -9.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7260 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4110 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7422 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2507 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6688 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): 4.07E-006 Pa (3.05E-008 mm Hg) Log Koa (Koawin est ): 15.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.738 Octanol/air (Koa) model: 2.43E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.2263 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.362 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.053E+004 Log Koc: 4.022 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.659 (BCF = 4.559e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.645E+007 hours (2.352E+006 days) Half-Life from Model Lake : 6.158E+008 hours (2.566E+007 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.000794 2.41 1000 Water 0.68 4.32e+003 1000 Soil 52.7 8.64e+003 1000 Sediment 46.7 3.89e+004 0 Persistence Time: 1.43e+004 hr
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