Try beta.chemspider
- 6 of 9 defined stereocentres
(4bR,5S,6bS,8R,9aR,10aS)-4b-Fluoro-6b-glycoloyl-5-hydroxy-4a,6a,8-trimethyl-8-phenyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
C[C@]1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@]4([C@H](CC3([C@@]2(O1)C(=O)CO)C)O)F)C)c6ccccc6
InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1
HCKFPALGXKOOBK-MZGAYCHTSA-N
CSID:22204, http://www.chemspider.com/Chemical-Structure.22204.html (accessed 14:57, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.72 (Adapted Stein & Brown method) Melting Pt (deg C): 257.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-016 (Modified Grain method) Subcooled liquid VP: 4.94E-014 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): 0.3463 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30918 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 : 5.98E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.717E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -11.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6440 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3208 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5640 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3900 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8823 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): 6.59E-012 Pa (4.94E-014 mm Hg) Log Koa (Koawin est ): 15.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+005 Octanol/air (Koa) model: 817 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 = 91.2616 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.406 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 37.9 Log Koc: 1.579 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 = 1.659 (BCF = 45.62) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 5.98E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.182E+010 hours (9.091E+008 days) Half-Life from Model Lake : 2.38E+011 hours (9.917E+009 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.0219 2.48 1000 Water 6.29 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 2.12 3.89e+004 0 Persistence Time: 4.75e+003 hr
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