Try beta.chemspider
- 5 of 7 defined stereocentres
(4aR,6aS,7S,8aR,9aR)-1-Fluoro-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,8a,9,9b,10,11-dodecahydro-3H-cyclopropa[1,5]cyclopenta[1,2-a]phenanthren-2(5H)-one
O=C5C(\F)=C2/[C@](C1CC[C@@]4([C@@H](O)C[C@H]3C[C@]34C1CC2)C)(C)CC5
InChI=1S/C20H27FO2/c1-18-7-6-15(22)17(21)14(18)4-3-13-12(18)5-8-19(2)16(23)9-11-10-20(11,13)19/h11-13,16,23H,3-10H2,1-2H3/t11-,12?,13?,16-,18+,19+,20+/m0/s1
RKFSYJMCRKBZHY-FUTHABSQSA-N
CSID:8012394, http://www.chemspider.com/Chemical-Structure.8012394.html (accessed 11:43, Apr 24, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.48 (Adapted Stein & Brown method) Melting Pt (deg C): 161.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-009 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 26.54 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.894 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 : 3.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -6.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2097 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9966 (months ) Biowin4 (Primary Survey Model) : 3.0352 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4723 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3872 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): 3.35E-005 Pa (2.51E-007 mm Hg) Log Koa (Koawin est ): 10.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0896 Octanol/air (Koa) model: 0.00592 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.764 Mackay model : 0.878 Octanol/air (Koa) model: 0.321 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.7680 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.744 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.455000 E-17 cm3/molecule-sec Half-Life = 2.519 Days (at 7E11 mol/cm3) Half-Life = 60.448 Hrs Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4190 Log Koc: 3.622 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 = 2.065 (BCF = 116.2) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 3.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.645E+005 hours (1.102E+004 days) Half-Life from Model Lake : 2.886E+006 hours (1.202E+005 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0507 5.03 1000 Water 10.9 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.23e+003 hr
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