- 1 of 4 defined stereocentres
(17R)-17-Fluoro-13-methyl-1,2,4,6,7,8,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]
F[C@@H]5CCC4C1C(\C3=C(/CC1)CC2(OCCO2)CC3)=C/CC45C
InChI=1S/C20H27FO2/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-18H,2-5,7-12H2,1H3/t16?,17?,18-,19?/m1/s1
PQKYREYHGBGYSR-YKPIGIGISA-N
CSID:9647452, http://www.chemspider.com/Chemical-Structure.9647452.html (accessed 08:20, Mar 28, 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) = 6.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.09 (Adapted Stein & Brown method) Melting Pt (deg C): 131.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-006 (Modified Grain method) Subcooled liquid VP: 0.000101 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): 0.01355 log Kow used: 6.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.672E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.85 (KowWin est) Log Kaw used: -2.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4666 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0539 (months ) Biowin4 (Primary Survey Model) : 3.0620 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1616 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5818 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): 0.0135 Pa (0.000101 mm Hg) Log Koa (Koawin est ): 8.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000223 Octanol/air (Koa) model: 0.000198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00798 Mackay model : 0.0175 Octanol/air (Koa) model: 0.0156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 312.7675 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.622 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.009E+004 Log Koc: 4.004 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 = 4.574 (BCF = 3.747e+004) log Kow used: 6.85 (estimated) Volatilization from Water: Henry LC: 0.000215 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.68 hours Half-Life from Model Lake : 222.5 hours (9.271 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000306 0.0266 1000 Water 1.63 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.6 1.3e+004 0 Persistence Time: 4.36e+003 hr
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