Try beta.chemspider
- 6 of 6 defined stereocentres
(3S,3aS,5aS,5bR,10aR,10bS)-3-Hydroxy-3,3a,5b-trimethyl-2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydrocyclopenta[a]fluoren-8(1H)-one
C[C@]12CCC(=O)C=C1C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C
InChI=1S/C19H28O2/c1-17-7-4-13(20)10-12(17)11-14-15(17)5-8-18(2)16(14)6-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14-,15+,16+,17+,18+,19+/m1/s1
RQETXCPBBLHUIB-UGCZWRCOSA-N
CSID:8215340, http://www.chemspider.com/Chemical-Structure.8215340.html (accessed 13:41, May 21, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.41 (Adapted Stein & Brown method) Melting Pt (deg C): 144.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-008 (Modified Grain method) Subcooled liquid VP: 8.45E-007 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): 80.62 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.857 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 : 3.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.471E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -6.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0653 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9029 (months ) Biowin4 (Primary Survey Model) : 2.9491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3575 Biowin6 (MITI Non-Linear Model): 0.0819 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5925 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): 0.000113 Pa (8.45E-007 mm Hg) Log Koa (Koawin est ): 10.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0266 Octanol/air (Koa) model: 0.00289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.49 Mackay model : 0.681 Octanol/air (Koa) model: 0.188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.7344 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.300 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): 0.585 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1137 Log Koc: 3.056 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 = 1.788 (BCF = 61.42) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 3.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.817E+005 hours (1.174E+004 days) Half-Life from Model Lake : 3.073E+006 hours (1.28E+005 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.0235 2.35 1000 Water 11.7 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.51 1.3e+004 0 Persistence Time: 2.19e+003 hr
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