- 10 of 10 defined stereocentres
(3aS,5aR,9S,9aS,9bS)-9-{[(3R,3aR,6aR,9aR,9bR)-3-Hydroxy-6,9-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-3-yl]methyl}-5a,9-dimethyl-3-methyleneoctahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione
C[C@]1(CCC(=O)[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)C[C@]4([C@@H]5CCC(=C)[C@@H]6CCC(=C)[C@@H]6[C@H]5OC4=O)O
InChI=1S/C30H38O6/c1-15-7-9-20-24(22-16(2)6-8-18(15)22)36-27(33)30(20,34)14-28(4)12-11-21(31)29(5)13-10-19-17(3)26(32)35-23(19)25(28)29/h18-20,22-25,34H,1-3,6-14H2,4-5H3/t18-,19-,20+,22-,23-,24-,25-,28-,29-,30+/m0/s1
DLIISCBVNDNVDV-CSRVTHLVSA-N
CSID:9256688, http://www.chemspider.com/Chemical-Structure.9256688.html (accessed 02:50, Oct 3, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.15 (Adapted Stein & Brown method) Melting Pt (deg C): 275.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-017 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 5.784 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0092153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.194E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -8.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3155 Biowin2 (Non-Linear Model) : 0.1856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7277 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1095 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5810 Biowin6 (MITI Non-Linear Model): 0.0390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4730 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): 1.51E-012 Pa (1.13E-014 mm Hg) Log Koa (Koawin est ): 11.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+006 Octanol/air (Koa) model: 0.0935 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.882 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.6609 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.537500 E-17 cm3/molecule-sec Half-Life = 0.324 Days (at 7E11 mol/cm3) Half-Life = 7.775 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 : 1.686E+004 Log Koc: 4.227 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 = 1.678 (BCF = 47.62) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 7.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.648E+007 hours (6.868E+005 days) Half-Life from Model Lake : 1.798E+008 hours (7.492E+006 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.0147 1.25 1000 Water 9.11 4.32e+003 1000 Soil 90.6 8.64e+003 1000 Sediment 0.323 3.89e+004 0 Persistence Time: 3.83e+003 hr
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