Try beta.chemspider
- 8 of 10 defined stereocentres
Ergostane-3,24-diol
C[C@H](CC[C@](C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C
InChI=1S/C28H50O2/c1-18(2)28(6,30)16-11-19(3)23-9-10-24-22-8-7-20-17-21(29)12-14-26(20,4)25(22)13-15-27(23,24)5/h18-25,29-30H,7-17H2,1-6H3/t19-,20?,21?,22+,23-,24+,25+,26+,27-,28-/m1/s1
QTYRSLSHIKUSBP-LFOSBBPJSA-N
CSID:116624, http://www.chemspider.com/Chemical-Structure.116624.html (accessed 14:17, May 11, 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) = 8.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.17 (Adapted Stein & Brown method) Melting Pt (deg C): 187.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-011 (Modified Grain method) Subcooled liquid VP: 8.7E-010 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): 0.0002591 log Kow used: 8.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.82E-006 atm-m3/mole Group Method: 7.22E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.679E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.15 (KowWin est) Log Kaw used: -3.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1551 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7975 (months ) Biowin4 (Primary Survey Model) : 2.9128 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0826 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6344 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): 1.16E-007 Pa (8.7E-010 mm Hg) Log Koa (Koawin est ): 11.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.9 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.1426 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.328 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.053E+005 Log Koc: 5.022 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 = 3.241 (BCF = 1740) log Kow used: 8.15 (estimated) Volatilization from Water: Henry LC: 7.82E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 155.3 hours (6.47 days) Half-Life from Model Lake : 1866 hours (77.74 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0359 4.66 1000 Water 1.36 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.92e+003 hr
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