- 8 of 8 defined stereocentres
(4aS,4bR,5S,6aS,6bS,12aS,13aS,13bS)-4b-Fluoro-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-4a,4b,5,6,6a,6b,7,12,12a,13,13a,13b,14,15-tetradecahydro-2H-benzo[5,6]indeno[2,1-a]phenanthren-2-one
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(Cc5ccccc5C4)C(=O)CO)CCC6=CC(=O)C=C[C@@]63C)F)O
InChI=1S/C29H33FO4/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3/t20-,22+,23+,24+,26+,27+,28-,29+/m1/s1
IAHHOCLLSLZUNW-LDLSTMIQSA-N
CSID:5292887, http://www.chemspider.com/Chemical-Structure.5292887.html (accessed 03:28, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.66 (Adapted Stein & Brown method) Melting Pt (deg C): 247.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.21E-016 (Modified Grain method) Subcooled liquid VP: 2.4E-013 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): 1.202 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28339 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 : 1.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.684E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -9.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2311 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4493 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6411 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2946 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3204 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): 3.2E-011 Pa (2.4E-013 mm Hg) Log Koa (Koawin est ): 12.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E+004 Octanol/air (Koa) model: 1.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.2578 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.580 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 : 4544 Log Koc: 3.657 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 = 1.356 (BCF = 22.7) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.011E+007 hours (2.921E+006 days) Half-Life from Model Lake : 7.648E+008 hours (3.187E+007 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0254 2.74 1000 Water 7.07 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 0.791 3.89e+004 0 Persistence Time: 4.49e+003 hr
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