- 8 of 8 defined stereocentres
5-(1-{(2S,6R)-6-Hydroxy-5-[(3R,3aR,5aR,8R,9aR,9bS)-8-hydroxy-3a,6,6,9a-tetramethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,6-dihydro-2H-pyran-2-yl}vinyl)-2,2-dimethyl-3(2H)-furanone
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]2C4=CC[C@H](O[C@H]4O)C(=C)C5=CC(=O)C(O5)(C)C)(C[C@H](C(=O)C3(C)C)O)C
InChI=1S/C30H42O6/c1-16(21-14-24(32)28(4,5)36-21)20-10-8-17(26(34)35-20)18-9-11-23-29(18,6)13-12-22-27(2,3)25(33)19(31)15-30(22,23)7/h8,14,18-20,22-23,26,31,34H,1,9-13,15H2,2-7H3/t18-,19+,20-,22-,23-,26+,29-,30-/m0/s1
RGYVYGAQTJOSEN-OPSOQUJQSA-N
CSID:354944, http://www.chemspider.com/Chemical-Structure.354944.html (accessed 06:33, Apr 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.95 (Adapted Stein & Brown method) Melting Pt (deg C): 259.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-017 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 0.12 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.391E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -9.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5892 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5063 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7095 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2800 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7885 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): 4.79E-012 Pa (3.59E-014 mm Hg) Log Koa (Koawin est ): 14.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E+005 Octanol/air (Koa) model: 28.1 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 = 400.0742 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.249 Min Ozone Reaction: OVERALL Ozone Rate Constant = 69.324997 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 23.804 Min Reaction With Nitrate Radicals May Be Important! 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 : 25.17 Log Koc: 1.401 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 = 2.712 (BCF = 515.4) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 5.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.274E+008 hours (9.474E+006 days) Half-Life from Model Lake : 2.481E+009 hours (1.034E+008 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.00243 0.245 1000 Water 5.85 4.32e+003 1000 Soil 86.6 8.64e+003 1000 Sediment 7.51 3.89e+004 0 Persistence Time: 4.78e+003 hr
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