- Double-bond stereo
- 7 of 7 defined stereocentres
(3R,5Z,7E,22S)-9,10-Secoergosta-5,7,10-triene-3,22-diol
C[C@@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C)O)C(C)C
InChI=1S/C28H46O2/c1-18(2)20(4)16-27(30)21(5)25-13-14-26-22(8-7-15-28(25,26)6)10-11-23-17-24(29)12-9-19(23)3/h10-11,18,20-21,24-27,29-30H,3,7-9,12-17H2,1-2,4-6H3/b22-10+,23-11-/t20-,21-,24+,25+,26-,27-,28+/m0/s1
XSQPEDUIZLIJNM-YMPPMCSHSA-N
CSID:4947525, http://www.chemspider.com/Chemical-Structure.4947525.html (accessed 09:18, Mar 27, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.71 (Adapted Stein & Brown method) Melting Pt (deg C): 190.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-012 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 1.825e-005 log Kow used: 9.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0050172 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.265E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.52 (KowWin est) Log Kaw used: -3.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6837 Biowin2 (Non-Linear Model) : 0.0857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3906 (weeks-months) Biowin4 (Primary Survey Model) : 3.3549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0629 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4037 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): 3.04E-008 Pa (2.28E-010 mm Hg) Log Koa (Koawin est ): 12.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 98.7 Octanol/air (Koa) model: 1.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.7040 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.866 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 : 1.253E+005 Log Koc: 5.098 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 = 1.352 (BCF = 22.48) log Kow used: 9.52 (estimated) Volatilization from Water: Henry LC: 1.12E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 108.5 hours (4.522 days) Half-Life from Model Lake : 1355 hours (56.45 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00165 0.107 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
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