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- 3 of 9 defined stereocentres
(8xi,9xi,13alpha,14xi,17xi,20S,24xi)-Ergostane
C[C@@H](CCC(C)C(C)C)C1CCC2[C@]1(CCC3C2CCC4[C@@]3(CCCC4)C)C
InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20?,21-,22?,23?,24?,25?,26?,27-,28-/m0/s1
WAAWMJYYKITCGF-HOAILKCQSA-N
Date of deprecation: 15:10, Jan 10, 2017 Reason for deprecation: Deprecate record: 6 undefined stereocentres
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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) = 10.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.14 (Adapted Stein & Brown method) Melting Pt (deg C): 137.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-006 (Modified Grain method) Subcooled liquid VP: 2.3E-005 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): 6.686e-007 log Kow used: 10.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6198e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E+001 atm-m3/mole Group Method: 3.70E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.286E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.78 (KowWin est) Log Kaw used: 2.657 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1956 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9204 (months ) Biowin4 (Primary Survey Model) : 2.9829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0943 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7583 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.3484 BioHC Half-Life (days) : 2230.3611 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00307 Pa (2.3E-005 mm Hg) Log Koa (Koawin est ): 8.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000978 Octanol/air (Koa) model: 3.26E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0341 Mackay model : 0.0726 Octanol/air (Koa) model: 0.0026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6503 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.157 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.781E+007 Log Koc: 7.680 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 = 0.500 (BCF = 3.162) log Kow used: 10.78 (estimated) Volatilization from Water: Henry LC: 11.1 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.007 hours Half-Life from Model Lake : 186.8 hours (7.783 days) Removal In Wastewater Treatment: Total removal: 94.06 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0588 6.31 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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