- Double-bond stereo
- 5 of 5 defined stereocentres
(3R,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-yl hydrogen sulfate
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)OS(=O)(=O)O)C
InChI=1S/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)/b22-12+,23-13-/t21-,24-,25-,26+,27-/m1/s1
CAVKNZYPPDUUIT-YHJXBONMSA-N
CSID:4945057, http://www.chemspider.com/Chemical-Structure.4945057.html (accessed 12:09, Mar 29, 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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.93 (Adapted Stein & Brown method) Melting Pt (deg C): 236.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-014 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 0.0002196 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.351E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -4.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3424 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9601 (months ) Biowin4 (Primary Survey Model) : 3.0238 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3343 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2060 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): 6.72E-010 Pa (5.04E-012 mm Hg) Log Koa (Koawin est ): 12.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+003 Octanol/air (Koa) model: 0.671 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.4722 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.453 Min Ozone Reaction: OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 39.654 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 : 4.958E+007 Log Koc: 7.695 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 = 1.000 (BCF = 10) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 6.94E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1821 hours (75.87 days) Half-Life from Model Lake : 2.004E+004 hours (835.2 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 0.00397 0.395 1000 Water 1.41 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.68e+003 hr
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