Try beta.chemspider
- 7 of 7 defined stereocentres
(2R,4aS,4bR,6aR,12aR,12bS,14aS)-1,1,4a,6a,12b-Pentamethyl-1,2,3,4,4a,4b,5,6,6a,10,12,12a,12b,13,14,14a-hexadecahydrochryseno[3,2,1-cd]indol-2-ol
C[C@@]12CC[C@H]3[C@@]4(CC[C@H](C([C@H]4CC[C@@]3([C@H]1Cc5c[nH]c6c5c2ccc6)C)(C)C)O)C
InChI=1S/C28H39NO/c1-25(2)20-9-13-28(5)21(27(20,4)14-11-23(25)30)10-12-26(3)18-7-6-8-19-24(18)17(16-29-19)15-22(26)28/h6-8,16,20-23,29-30H,9-15H2,1-5H3/t20-,21+,22+,23-,26+,27-,28+/m1/s1
DRNNQNUPQAJBQZ-DIADYQGESA-N
CSID:154472, http://www.chemspider.com/Chemical-Structure.154472.html (accessed 13:19, May 11, 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.20 (Adapted Stein & Brown method) Melting Pt (deg C): 219.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-013 (Modified Grain method) Subcooled liquid VP: 6.86E-011 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): 0.0001321 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-010 atm-m3/mole Group Method: 9.09E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.339E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: -7.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0321 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5394 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7097 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0844 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8317 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): 9.15E-009 Pa (6.86E-011 mm Hg) Log Koa (Koawin est ): 15.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 328 Octanol/air (Koa) model: 467 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 = 231.7063 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.1E+006 Log Koc: 6.613 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 = 4.421 (BCF = 2.638e+004) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 9.09E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.297E+008 hours (5.405E+006 days) Half-Life from Model Lake : 1.415E+009 hours (5.896E+007 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00456 1.11 1000 Water 0.788 4.32e+003 1000 Soil 40.8 8.64e+003 1000 Sediment 58.4 3.89e+004 0 Persistence Time: 1.08e+004 hr
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