Try beta.chemspider
- 5 of 8 defined stereocentres
(1alpha,3beta,9xi,14xi,17alpha,20S)-24,24-Difluorocholesta-5,7-diene-1,3,25-triol
FC(F)(C(O)(C)C)CCC([C@H]3CCC4/C2=C/C=C1/C[C@@H](O)C[C@H](O)[C@@]1(C2CC[C@]34C)C)C
InChI=1S/C27H42F2O3/c1-16(10-13-27(28,29)24(2,3)32)20-8-9-21-19-7-6-17-14-18(30)15-23(31)26(17,5)22(19)11-12-25(20,21)4/h6-7,16,18,20-23,30-32H,8-15H2,1-5H3/t16?,18-,20-,21?,22?,23+,25-,26+/m1/s1
UOEPRXWLELRBEB-XJXXEACSSA-N
CSID:8131139, http://www.chemspider.com/Chemical-Structure.8131139.html (accessed 19:01, Jul 4, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.35 (Adapted Stein & Brown method) Melting Pt (deg C): 209.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-013 (Modified Grain method) Subcooled liquid VP: 3.2E-011 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): 0.004081 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.137E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -4.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1138 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6704 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8398 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2362 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4169 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): 4.27E-009 Pa (3.2E-011 mm Hg) Log Koa (Koawin est ): 11.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 703 Octanol/air (Koa) model: 0.0248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.665 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.1899 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.569 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 2.564E+005 Log Koc: 5.409 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 = 4.300 (BCF = 1.997e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 7.48E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1667 hours (69.48 days) Half-Life from Model Lake : 1.837E+004 hours (765.4 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.64 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 0.000522 0.108 1000 Water 1.06 4.32e+003 1000 Soil 42.1 8.64e+003 1000 Sediment 56.8 3.89e+004 0 Persistence Time: 9.89e+003 hr
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