- 11 of 11 defined stereocentres
(5alpha,22R,23R,24S)-22,23-Dihydroxyergostan-3-one
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O CopyCopied
InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 CopyCopied
URNVSZVQLKHKDE-WAFXAADMSA-N CopyCopied
CSID:17221009, http://www.chemspider.com/Chemical-Structure.17221009.html (accessed 08:46, Sep 20, 2021) CopyCopied
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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.29 (Adapted Stein & Brown method) Melting Pt (deg C): 207.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.8E-013 (Modified Grain method) Subcooled liquid VP: 8.47E-011 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): 0.01279 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-009 atm-m3/mole Group Method: 8.88E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.362E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -6.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4980 Biowin2 (Non-Linear Model) : 0.0082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1162 (months ) Biowin4 (Primary Survey Model) : 3.1533 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0110 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1483 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): 1.13E-008 Pa (8.47E-011 mm Hg) Log Koa (Koawin est ): 12.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 266 Octanol/air (Koa) model: 2.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.0373 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.915 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.118E+004 Log Koc: 4.048 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 = 3.966 (BCF = 9250) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 2.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.087E+005 hours (1.703E+004 days) Half-Life from Model Lake : 4.459E+006 hours (1.858E+005 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.0374 3.83 1000 Water 2.74 1.44e+003 1000 Soil 38.5 2.88e+003 1000 Sediment 58.7 1.3e+004 0 Persistence Time: 4.04e+003 hr
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