- Double-bond stereo
- 10 of 10 defined stereocentres
(3beta,11alpha,15beta,24E)-3,11,15,29-Tetrahydroxystigmasta-5,24(28)-dien-7-one
C[C@H](CC/C(=C\CO)/C(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI=1S/C29H46O5/c1-16(2)18(9-11-30)7-6-17(3)21-14-23(33)26-25-22(32)13-19-12-20(31)8-10-28(19,4)27(25)24(34)15-29(21,26)5/h9,13,16-17,20-21,23-27,30-31,33-34H,6-8,10-12,14-15H2,1-5H3/b18-9+/t17-,20+,21-,23-,24-,25+,26+,27+,28+,29-/m1/s1
FSNCUZMMSAYMRZ-ODLDNXAVSA-N
CSID:4944010, http://www.chemspider.com/Chemical-Structure.4944010.html (accessed 21:37, Mar 28, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.24 (Adapted Stein & Brown method) Melting Pt (deg C): 261.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-017 (Modified Grain method) Subcooled liquid VP: 5.77E-015 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): 0.1925 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.802E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -9.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7954 Biowin2 (Non-Linear Model) : 0.0407 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3433 (weeks-months) Biowin4 (Primary Survey Model) : 3.3516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4446 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8158 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): 7.69E-013 Pa (5.77E-015 mm Hg) Log Koa (Koawin est ): 14.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.9E+006 Octanol/air (Koa) model: 46.3 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 = 233.9084 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 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 : 6.451E+004 Log Koc: 4.810 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 = 2.665 (BCF = 462.5) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 3.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.196E+008 hours (1.748E+007 days) Half-Life from Model Lake : 4.578E+009 hours (1.907E+008 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.0161 0.397 1000 Water 15.8 900 1000 Soil 75.4 1.8e+003 1000 Sediment 8.78 8.1e+003 0 Persistence Time: 1.16e+003 hr
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