- 9 of 10 defined stereocentres
(5alpha,24R)-1-Hydroxyergostan-6-one
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C(CCC4)O)C)C
InChI=1S/C28H48O2/c1-17(2)18(3)10-11-19(4)21-12-13-22-20-16-25(29)24-8-7-9-26(30)28(24,6)23(20)14-15-27(21,22)5/h17-24,26,30H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,26?,27-,28-/m1/s1
RBPLEPCPFMEJQR-DVXZYSHESA-N
CSID:21374398, http://www.chemspider.com/Chemical-Structure.21374398.html (accessed 09:06, Mar 29, 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) = 7.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.21 (Adapted Stein & Brown method) Melting Pt (deg C): 187.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-011 (Modified Grain method) Subcooled liquid VP: 1.98E-009 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): 0.001409 log Kow used: 7.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-008 atm-m3/mole Group Method: 6.00E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.556E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.90 (KowWin est) Log Kaw used: -5.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3469 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9916 (months ) Biowin4 (Primary Survey Model) : 3.0469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0684 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7379 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): 2.64E-007 Pa (1.98E-009 mm Hg) Log Koa (Koawin est ): 13.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 5.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1804 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.245 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.263E+005 Log Koc: 5.355 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 = 3.582 (BCF = 3821) log Kow used: 7.90 (estimated) Volatilization from Water: Henry LC: 6E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.992E+005 hours (8300 days) Half-Life from Model Lake : 2.173E+006 hours (9.055E+004 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0348 4.49 1000 Water 1.37 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.91e+003 hr
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