Try beta.chemspider
- 7 of 7 defined stereocentres
(6alpha,17beta)-6,17-Dihydroxyandrost-4-en-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H](C4=CC(=O)CC[C@]34C)O
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18+,19-/m0/s1
XSEGWEUVSZRCBC-QXROXWLYSA-N
CSID:10337030, http://www.chemspider.com/Chemical-Structure.10337030.html (accessed 15:19, May 4, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.36 (Adapted Stein & Brown method) Melting Pt (deg C): 172.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-008 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): 173 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1341.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.266E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -8.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5590 Biowin2 (Non-Linear Model) : 0.0484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3996 (weeks-months) Biowin4 (Primary Survey Model) : 3.3383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5890 Biowin6 (MITI Non-Linear Model): 0.1755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8342 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 10.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 0.00643 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.34 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.6712 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.119 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.09 Log Koc: 1.846 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 = 0.946 (BCF = 8.825) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.919E+006 hours (3.3E+005 days) Half-Life from Model Lake : 8.639E+007 hours (3.6E+006 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.05 2.05 1000 Water 23.9 900 1000 Soil 75.9 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.12e+003 hr
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