Try beta.chemspider
- 3 of 8 defined stereocentres
(3beta,8xi,9xi,14xi)-3-Hydroxyandrostan-17-yl acetate
O=C(OC4[C@@]3(C(C2C([C@@]1(C(C[C@@H](O)CC1)CC2)C)CC3)CC4)C)C
InChI=1S/C21H34O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14-19,23H,4-12H2,1-3H3/t14?,15-,16?,17?,18?,19?,20-,21-/m0/s1
HPSZQGQRLMRJLO-IDGBBIRCSA-N
CSID:9361767, http://www.chemspider.com/Chemical-Structure.9361767.html (accessed 06:39, Jun 17, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.41 (Adapted Stein & Brown method) Melting Pt (deg C): 150.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 1.93E-007 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): 3.031 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.803 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-008 atm-m3/mole Group Method: 9.30E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.496E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -5.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5533 Biowin2 (Non-Linear Model) : 0.5024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3359 (weeks-months) Biowin4 (Primary Survey Model) : 3.4167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6105 Biowin6 (MITI Non-Linear Model): 0.1866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6099 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): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (Koawin est ): 10.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 0.00575 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: 0.315 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6355 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.322 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6706 Log Koc: 3.826 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.829 (BCF = 674) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 9.3E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.151E+006 hours (4.798E+004 days) Half-Life from Model Lake : 1.256E+007 hours (5.234E+005 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.0314 6.64 1000 Water 10.4 900 1000 Soil 80.1 1.8e+003 1000 Sediment 9.39 8.1e+003 0 Persistence Time: 1.86e+003 hr
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