- 9 of 10 defined stereocentres
(3beta,5beta,9beta,13xi,22R,23S)-3,5,9,23-Tetrahydroxy-18,22-cycloergosta-6,8(14)-dien-11-one
C[C@H]1[C@H]2CCC3=C4C=C[C@@]5(C[C@H](CC[C@@]5([C@@]4(C(=O)CC23C[C@H]1[C@H]([C@H](C)C(C)C)O)O)C)O)O
InChI=1S/C28H42O5/c1-15(2)16(3)24(31)19-13-26-14-23(30)28(33)22(21(26)7-6-20(26)17(19)4)9-11-27(32)12-18(29)8-10-25(27,28)5/h9,11,15-20,24,29,31-33H,6-8,10,12-14H2,1-5H3/t16-,17-,18+,19-,20-,24+,25+,26?,27+,28-/m1/s1
MUYUFHKTKLPWIW-OWPLYGPRSA-N
CSID:164173, http://www.chemspider.com/Chemical-Structure.164173.html (accessed 02:37, Apr 20, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.63 (Adapted Stein & Brown method) Melting Pt (deg C): 244.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-016 (Modified Grain method) Subcooled liquid VP: 1E-013 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): 0.2683 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 179.79 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 : 6.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.357E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -6.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1178 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6346 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8089 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1084 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3520 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): 1.33E-011 Pa (1E-013 mm Hg) Log Koa (Koawin est ): 10.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+005 Octanol/air (Koa) model: 0.0191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.5275 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.372 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 3.047E+004 Log Koc: 4.484 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 = 2.627 (BCF = 423.7) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 6.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.903E+005 hours (7928 days) Half-Life from Model Lake : 2.076E+006 hours (8.649E+004 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.00706 0.728 1000 Water 5.96 4.32e+003 1000 Soil 88.2 8.64e+003 1000 Sediment 5.83 3.89e+004 0 Persistence Time: 4.76e+003 hr
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