Try beta.chemspider
- 7 of 7 defined stereocentres
Methyl (3beta,8alpha,13alpha,17beta)-3-hydroxyandrost-5-ene-17-carboxylate
C[C@@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)OC)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15+,16-,17-,18+,20-,21+/m0/s1
WGYHVQYXJNPQAA-OYMNSCGBSA-N
CSID:10068272, http://www.chemspider.com/Chemical-Structure.10068272.html (accessed 16:34, Jun 14, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.30 (Adapted Stein & Brown method) Melting Pt (deg C): 149.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-009 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 3.685 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.581E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -5.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5543 Biowin2 (Non-Linear Model) : 0.5096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3404 (weeks-months) Biowin4 (Primary Survey Model) : 3.4196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5906 Biowin6 (MITI Non-Linear Model): 0.1835 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6029 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): 1.97E-005 Pa (1.48E-007 mm Hg) Log Koa (Koawin est ): 10.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.152 Octanol/air (Koa) model: 0.0046 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.846 Mackay model : 0.924 Octanol/air (Koa) model: 0.269 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.7362 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.090 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7172 Log Koc: 3.856 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec Kb Half-Life at pH 8: 149.445 days Kb Half-Life at pH 7: 4.092 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.763 (BCF = 579.4) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 4.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.585E+004 hours (1077 days) Half-Life from Model Lake : 2.822E+005 hours (1.176E+004 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0494 1.37 1000 Water 14.8 900 1000 Soil 74.1 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 1.23e+003 hr
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