Try beta.chemspider
- 7 of 7 defined stereocentres
(5aS,6R,7R,9aS)-6-{2-[(4aR,6R,8aS)-6-Hydroxy-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-one
C[C@@H]1CC[C@H]2[C@]([C@@H]1CCC3=C(C(=O)C[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)(CCC(=O)C(O2)(C)C)C
InChI=1S/C30H48O4/c1-18-9-12-26-30(8,16-14-25(33)28(5,6)34-26)20(18)10-11-21-19(2)22(31)17-23-27(3,4)24(32)13-15-29(21,23)7/h18,20,23-24,26,32H,9-17H2,1-8H3/t18-,20-,23+,24-,26+,29-,30+/m1/s1
LKIOGCBOOOKUTG-CCBATZBESA-N
CSID:154349, http://www.chemspider.com/Chemical-Structure.154349.html (accessed 02:31, May 3, 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) = 6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.05 (Adapted Stein & Brown method) Melting Pt (deg C): 234.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-014 (Modified Grain method) Subcooled liquid VP: 7.14E-012 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): 0.003685 log Kow used: 6.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021154 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 : 2.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.735E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.99 (KowWin est) Log Kaw used: -10.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3882 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4124 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6272 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2768 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6365 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): 9.52E-010 Pa (7.14E-012 mm Hg) Log Koa (Koawin est ): 17.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15E+003 Octanol/air (Koa) model: 2.62E+004 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 = 161.7588 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2263 Log Koc: 3.355 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 = 4.685 (BCF = 4.845e+004) log Kow used: 6.99 (estimated) Volatilization from Water: Henry LC: 2.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.683E+008 hours (2.368E+007 days) Half-Life from Model Lake : 6.199E+009 hours (2.583E+008 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00383 0.888 1000 Water 0.841 4.32e+003 1000 Soil 40.9 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.05e+004 hr
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