Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1S,3R,5Z,7E,10E)-19-Fluoro-9,10-secocholesta-5,7,10-triene-1,3,25-triol
F[C@H]=C3\C(=C/C=C1\CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(O)(C)C)C)C[C@@H](O)C[C@@H]3O
InChI=1S/C27H43FO3/c1-18(7-5-13-26(2,3)31)23-11-12-24-19(8-6-14-27(23,24)4)9-10-20-15-21(29)16-25(30)22(20)17-28/h9-10,17-18,21,23-25,29-31H,5-8,11-16H2,1-4H3/b19-9+,20-10-,22-17+/t18-,21-,23-,24+,25+,27-/m1/s1
FYKDFTBGRZTDCR-ACWGMTNDSA-N
CSID:7826364, http://www.chemspider.com/Chemical-Structure.7826364.html (accessed 23:53, 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) = 7.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.99 (Adapted Stein & Brown method) Melting Pt (deg C): 220.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-014 (Modified Grain method) Subcooled liquid VP: 5.73E-012 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): 0.0006991 log Kow used: 7.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.861E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.52 (KowWin est) Log Kaw used: -4.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4902 Biowin2 (Non-Linear Model) : 0.0124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1344 (months ) Biowin4 (Primary Survey Model) : 3.1727 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1996 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8759 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): 7.64E-010 Pa (5.73E-012 mm Hg) Log Koa (Koawin est ): 12.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+003 Octanol/air (Koa) model: 0.338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.3484 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.082748 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.305 Hrs 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 : 2.089E+005 Log Koc: 5.320 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 = 4.092 (BCF = 1.237e+004) log Kow used: 7.52 (estimated) Volatilization from Water: Henry LC: 5.88E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2078 hours (86.58 days) Half-Life from Model Lake : 2.284E+004 hours (951.8 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00704 0.713 1000 Water 1.44 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight