- 7 of 9 defined stereocentres
(1S,3aS,10aS,11aS,13aR)-1-{(1R)-1-Hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa[1,8a]na phtho[2,1-c]oxepin-8-one
O=C\1O[C@H](C/C=C/1C)[C@](O)([C@@H]6[C@@]5([C@@](C3[C@]4([C@]2(/C=C\C(=O)OC(C2CC3)(C)C)C4)CC5)(C)CC6)C)C
InChI=1S/C30H42O5/c1-18-7-10-22(34-24(18)32)28(6,33)20-11-13-26(4)21-9-8-19-25(2,3)35-23(31)12-14-29(19)17-30(21,29)16-15-27(20,26)5/h7,12,14,19-22,33H,8-11,13,15-17H2,1-6H3/t19?,20-,21?,22+,26-,27+,28+,29+,30-/m0/s1
FSLAFDXATUXTAG-WLWRABMDSA-N
CSID:9423714, http://www.chemspider.com/Chemical-Structure.9423714.html (accessed 03:32, Apr 20, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.60 (Adapted Stein & Brown method) Melting Pt (deg C): 255.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-016 (Modified Grain method) Subcooled liquid VP: 2.7E-013 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): 0.1014 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.198E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -8.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2375 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1402 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6886 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5980 Biowin6 (MITI Non-Linear Model): 0.0727 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3259 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): 3.6E-011 Pa (2.7E-013 mm Hg) Log Koa (Koawin est ): 14.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+004 Octanol/air (Koa) model: 29.4 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 = 73.4278 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.748 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 1.315E+005 Log Koc: 5.119 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 = 3.330 (BCF = 2138) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 3.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.707E+007 hours (1.545E+006 days) Half-Life from Model Lake : 4.044E+008 hours (1.685E+007 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.012 1.78 1000 Water 3.56 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 28.4 3.89e+004 0 Persistence Time: 6.47e+003 hr
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