- 7 of 7 defined stereocentres
(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-Difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CCOCc5cc(cc(c5)F)F
InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
AJODXHGZHBERGJ-JLYQOUBASA-N
CSID:20581191, http://www.chemspider.com/Chemical-Structure.20581191.html (accessed 07:49, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.20 (Adapted Stein & Brown method) Melting Pt (deg C): 212.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-012 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.3312 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-011 atm-m3/mole Group Method: 2.28E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.300E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.6347 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1030 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1419 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5528 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): 2.45E-008 Pa (1.84E-010 mm Hg) Log Koa (Koawin est ): 14.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 122 Octanol/air (Koa) model: 43.8 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 = 65.8518 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.949 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.437E+004 Log Koc: 4.735 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 = 3.073 (BCF = 1183) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 2.28E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.427E+010 hours (2.261E+009 days) Half-Life from Model Lake : 5.92E+011 hours (2.467E+010 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.000225 3.9 1000 Water 3.08 4.32e+003 1000 Soil 85 8.64e+003 1000 Sediment 11.9 3.89e+004 0 Persistence Time: 9.19e+003 hr
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