Try beta.chemspider
- 9 of 9 defined stereocentres
(4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11,12-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxole-6b-carboxy lic acid
O=C(O)[C@]25O[C@@H](O[C@@H]5C[C@H]1[C@H]4[C@](F)([C@@H](O)C[C@@]12C)[C@@]3(/C(=C\C(=O)CC3)CC4)C)CCC
InChI=1S/C24H33FO6/c1-4-5-19-30-18-11-16-15-7-6-13-10-14(26)8-9-21(13,2)23(15,25)17(27)12-22(16,3)24(18,31-19)20(28)29/h10,15-19,27H,4-9,11-12H2,1-3H3,(H,28,29)/t15-,16-,17-,18+,19+,21-,22-,23-,24-/m0/s1
VEHOOHOSBZWXHB-NLMQSGOSSA-N
CSID:8750329, http://www.chemspider.com/Chemical-Structure.8750329.html (accessed 16:32, Apr 26, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.48 (Adapted Stein & Brown method) Melting Pt (deg C): 227.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-013 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 150 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 649.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.787E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -14.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6525 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8708 (months ) Biowin4 (Primary Survey Model) : 3.0775 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4511 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8708 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): 2.51E-009 Pa (1.88E-011 mm Hg) Log Koa (Koawin est ): 16.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 6.52E+003 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 = 132.2088 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.971 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.35 Log Koc: 1.309 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 = 0.500 (BCF = 3.162) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.209E+012 hours (2.587E+011 days) Half-Life from Model Lake : 6.774E+013 hours (2.822E+012 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 8.61e-005 1.8 1000 Water 17 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 2.21e+003 hr
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