Try beta.chemspider
- Double-bond stereo
- 7 of 8 defined stereocentres
(3R,5Z,7E,23S,25R)-23,26-Epoxy-9,10-secocholesta-5,7,10-triene-3,25,26-triol
C[C@H](C[C@H]1C[C@@](C(O1)O)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@@H](CCC4=C)O)C
InChI=1S/C27H42O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-25,28-30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9-/t18-,21-,22+,23-,24+,25?,26-,27-/m1/s1
SFOPTSUKUQDFIB-KWYQTZNLSA-N
CSID:4944035, http://www.chemspider.com/Chemical-Structure.4944035.html (accessed 04:42, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.36 (Adapted Stein & Brown method) Melting Pt (deg C): 227.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.006935 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.805E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -8.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1448 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1346 (months ) Biowin4 (Primary Survey Model) : 3.1687 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1545 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3796 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): 2.36E-010 Pa (1.77E-012 mm Hg) Log Koa (Koawin est ): 14.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+004 Octanol/air (Koa) model: 98.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 409.2485 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.818 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 : 1.209E+004 Log Koc: 4.082 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 = 4.218 (BCF = 1.65e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 1.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.1E+006 hours (3.375E+005 days) Half-Life from Model Lake : 8.836E+007 hours (3.682E+006 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.00117 0.103 1000 Water 2.12 1.44e+003 1000 Soil 32.9 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 4.22e+003 hr
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