Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (4aS,6aR,11aR,11bS)-9,10-dihydroxy-4,4,6a,11b-tetramethyl-2,3,4,4a,5,6,6a,11,11a,11b-decahydro-1H-benzo[a]fluorene-7-carboxylate
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC4=C3C(=CC(=C4O)O)C(=O)OC)C)(C)C
InChI=1S/C23H32O4/c1-21(2)8-6-9-22(3)16(21)7-10-23(4)17(22)12-13-18(23)14(20(26)27-5)11-15(24)19(13)25/h11,16-17,24-25H,6-10,12H2,1-5H3/t16-,17+,22-,23+/m0/s1
FFBLMLRQAKGTJN-VQDLLJBESA-N
CSID:8243435, http://www.chemspider.com/Chemical-Structure.8243435.html (accessed 06:53, Apr 25, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.45 (Adapted Stein & Brown method) Melting Pt (deg C): 208.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-012 (Modified Grain method) Subcooled liquid VP: 1.21E-010 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): 0.1169 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.786E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -5.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5101 Biowin2 (Non-Linear Model) : 0.2432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1998 (months ) Biowin4 (Primary Survey Model) : 3.3378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6243 Biowin6 (MITI Non-Linear Model): 0.2157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8418 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): 1.61E-008 Pa (1.21E-010 mm Hg) Log Koa (Koawin est ): 11.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 186 Octanol/air (Koa) model: 0.027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.684 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.7376 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.580 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.047 Min 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 : 294.9 Log Koc: 2.470 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.436 (BCF = 2730) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 5.2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.173E+004 hours (905.5 days) Half-Life from Model Lake : 2.372E+005 hours (9885 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.00511 0.291 1000 Water 6.29 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 41.8 1.3e+004 0 Persistence Time: 2.7e+003 hr
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