Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1S,3S,5Z,7E,20S)-25-Fluoro-9,10-secocholesta-5,7,10-triene-1,3-diol
FC(C)(C)CCC[C@H](C)[C@H]3CC[C@H]2C(=C\C=C1/C(=C)[C@@H](O)C[C@@H](O)C1)\CCC[C@@]23C
InChI=1S/C27H43FO2/c1-18(8-6-14-26(3,4)28)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,24-,25-,27+/m0/s1
WVUJXBIZSSBSQK-KAZINTANSA-N
CSID:9670229, http://www.chemspider.com/Chemical-Structure.9670229.html (accessed 12:51, Apr 25, 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) = 9.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.27 (Adapted Stein & Brown method) Melting Pt (deg C): 194.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-012 (Modified Grain method) Subcooled liquid VP: 3.14E-010 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): 4.741e-005 log Kow used: 9.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040211 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 : 1.67E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.018E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.01 (KowWin est) Log Kaw used: -3.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4978 Biowin2 (Non-Linear Model) : 0.0156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1697 (months ) Biowin4 (Primary Survey Model) : 3.1958 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2534 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9494 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): 4.19E-008 Pa (3.14E-010 mm Hg) Log Koa (Koawin est ): 12.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.7 Octanol/air (Koa) model: 0.368 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.6451 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.362 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 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 : 1.081E+005 Log Koc: 5.034 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 = 2.057 (BCF = 113.9) log Kow used: 9.01 (estimated) Volatilization from Water: Henry LC: 1.67E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 73.82 hours (3.076 days) Half-Life from Model Lake : 976.9 hours (40.7 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0011 0.107 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight