Try beta.chemspider
- 7 of 7 defined stereocentres
(11alpha,17beta)-11,17-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carbaldehyde
C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)C=O)O)C)O
InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
AMVODTGMYSRMNP-GNIMZFFESA-N
CSID:16234, http://www.chemspider.com/Chemical-Structure.16234.html (accessed 00:56, Apr 30, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.97 (Adapted Stein & Brown method) Melting Pt (deg C): 197.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-012 (Modified Grain method) MP (exp database): 210.5 deg C Subcooled liquid VP: 6.16E-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): 399.2 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7078.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.493E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -11.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4820 Biowin2 (Non-Linear Model) : 0.6885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9614 (months ) Biowin4 (Primary Survey Model) : 3.1943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7425 Biowin6 (MITI Non-Linear Model): 0.2973 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1312 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): 8.21E-008 Pa (6.16E-010 mm Hg) Log Koa (Koawin est ): 13.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.5 Octanol/air (Koa) model: 3.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.2419 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.488 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.165500 E-17 cm3/molecule-sec Half-Life = 0.983 Days (at 7E11 mol/cm3) Half-Life = 23.598 Hrs 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 : 21.14 Log Koc: 1.325 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 = 0.404 (BCF = 2.534) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 4.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.337E+010 hours (9.737E+008 days) Half-Life from Model Lake : 2.549E+011 hours (1.062E+010 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00116 2.64 1000 Water 36.2 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
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