- 8 of 8 defined stereocentres
(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-5-fluoro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=C(C4=CC(=O)[C@H]5C[C@H]5[C@@]34C)F)C)OC(=O)C
InChI=1S/C24H29FO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15-,16-,17+,18+,22-,23+,24-/m0/s1
WJSHHKQEKQVLOP-QHAUNDHQSA-N
CSID:168113, http://www.chemspider.com/Chemical-Structure.168113.html (accessed 15:10, Mar 29, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.20 (Adapted Stein & Brown method) Melting Pt (deg C): 188.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-009 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 1.943 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.685E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -7.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1929 Biowin2 (Non-Linear Model) : 0.0092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7730 (months ) Biowin4 (Primary Survey Model) : 2.9941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4950 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6467 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): 6.87E-005 Pa (5.15E-007 mm Hg) Log Koa (Koawin est ): 11.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0437 Octanol/air (Koa) model: 0.0376 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.612 Mackay model : 0.778 Octanol/air (Koa) model: 0.75 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.4347 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.962 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.106000 E-17 cm3/molecule-sec Half-Life = 0.544 Days (at 7E11 mol/cm3) Half-Life = 13.060 Hrs Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.068E+004 Log Koc: 4.029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.180 (BCF = 151.5) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 8.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.334E+006 hours (5.56E+004 days) Half-Life from Model Lake : 1.456E+007 hours (6.066E+005 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.0112 3.02 1000 Water 9.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 1.5 1.3e+004 0 Persistence Time: 2.61e+003 hr
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