Try beta.chemspider
- 7 of 7 defined stereocentres
(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-6b-Acetyl-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C
InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1
LSWBQIAZNGURQV-WTBIUSKOSA-N
CSID:9915579, http://www.chemspider.com/Chemical-Structure.9915579.html (accessed 12:30, Apr 26, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.84 (Adapted Stein & Brown method) Melting Pt (deg C): 187.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-008 (Modified Grain method) Subcooled liquid VP: 1.58E-006 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): 0.05184 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.081E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -8.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8533 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4342 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6124 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2672 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9528 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): 0.000211 Pa (1.58E-006 mm Hg) Log Koa (Koawin est ): 13.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 15.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.34 Mackay model : 0.533 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0156 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 338.7 Log Koc: 2.530 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 = 3.677 (BCF = 4754) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.222E+006 hours (2.593E+005 days) Half-Life from Model Lake : 6.788E+007 hours (2.828E+006 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.000352 1.91 1000 Water 1.67 4.32e+003 1000 Soil 66.3 8.64e+003 1000 Sediment 32 3.89e+004 0 Persistence Time: 1.16e+004 hr
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