Try beta.chemspider
- 8 of 8 defined stereocentres
3-[(3beta,5beta,14beta,17beta)-3,14-Dihydroxyandrostan-17-yl]-2(5H)-furanone
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CCOC5=O)O)C)O
InChI=1S/C23H34O4/c1-21-9-5-15(24)13-14(21)3-4-19-18(21)6-10-22(2)17(7-11-23(19,22)26)16-8-12-27-20(16)25/h8,14-15,17-19,24,26H,3-7,9-13H2,1-2H3/t14-,15+,17-,18+,19-,21+,22-,23+/m1/s1
YQNWBNVADSNDBH-AQSYGYMCSA-N
CSID:167980, http://www.chemspider.com/Chemical-Structure.167980.html (accessed 17:28, Apr 24, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.51 (Adapted Stein & Brown method) Melting Pt (deg C): 213.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-013 (Modified Grain method) Subcooled liquid VP: 5.38E-011 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): 9.149 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.876E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -7.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3504 Biowin2 (Non-Linear Model) : 0.0926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0353 (months ) Biowin4 (Primary Survey Model) : 3.2055 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5722 Biowin6 (MITI Non-Linear Model): 0.1354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0975 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): 7.17E-009 Pa (5.38E-011 mm Hg) Log Koa (Koawin est ): 10.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 418 Octanol/air (Koa) model: 0.0133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.515 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.0999 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.687 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1199 Log Koc: 3.079 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 = 1.718 (BCF = 52.22) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 6.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.813E+006 hours (7.554E+004 days) Half-Life from Model Lake : 1.978E+007 hours (8.24E+005 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.0476 1.77 1000 Water 15 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 1.62e+003 hr
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