Try beta.chemspider
- 12 of 12 defined stereocentres
(3beta,5beta,25R)-3-Fluorospirostan
F[C@H]6CC[C@@]5(C)[C@H](CC[C@@H]3[C@@H]5CC[C@@]4([C@@H]2[C@@H](O[C@@]1(OC[C@@H](CC1)C)[C@H]2C)C[C@@H]34)C)C6
InChI=1S/C27H43FO2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
XFIFULNUZOTXHN-UQHLGXRBSA-N
CSID:8020657, http://www.chemspider.com/Chemical-Structure.8020657.html (accessed 22:27, May 9, 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) = 7.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.99 (Adapted Stein & Brown method) Melting Pt (deg C): 169.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-007 (Modified Grain method) Subcooled liquid VP: 4.64E-006 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): 0.0004814 log Kow used: 7.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.716E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.83 (KowWin est) Log Kaw used: -2.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6983 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6203 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7639 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0205 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9645 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): 0.000619 Pa (4.64E-006 mm Hg) Log Koa (Koawin est ): 10.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00485 Octanol/air (Koa) model: 0.00485 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.149 Mackay model : 0.28 Octanol/air (Koa) model: 0.28 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4883 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.233 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.796E+005 Log Koc: 5.681 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 = 3.672 (BCF = 4695) log Kow used: 7.83 (estimated) Volatilization from Water: Henry LC: 8.36E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.42 hours Half-Life from Model Lake : 350.7 hours (14.61 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0183 4.47 1000 Water 0.758 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.07e+004 hr
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