Try beta.chemspider
- 6 of 6 defined stereocentres
(11alpha)-11-Hydroxyestr-4-ene-3,17-dione
O=C4/C=C3/CC[C@@H]2[C@H]([C@H](O)C[C@@]1(C(=O)CC[C@H]12)C)[C@H]3CC4
InChI=1S/C18H24O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h8,12-15,17,20H,2-7,9H2,1H3/t12-,13-,14-,15+,17+,18-/m0/s1
VDCOSJPGDDQNJH-JVSYPLCOSA-N
CSID:9077558, http://www.chemspider.com/Chemical-Structure.9077558.html (accessed 14:00, Jun 16, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.27 (Adapted Stein & Brown method) Melting Pt (deg C): 163.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-009 (Modified Grain method) Subcooled liquid VP: 5.74E-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): 1.029e+004 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2872.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.892E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -10.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5987 Biowin2 (Non-Linear Model) : 0.0693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4648 (weeks-months) Biowin4 (Primary Survey Model) : 3.3632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5253 Biowin6 (MITI Non-Linear Model): 0.1580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9451 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): 7.65E-006 Pa (5.74E-008 mm Hg) Log Koa (Koawin est ): 11.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.392 Octanol/air (Koa) model: 0.035 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.737 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.4372 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.048 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): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.71 Log Koc: 1.928 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 = 0.500 (BCF = 3.162) log Kow used: 0.77 (estimated) Volatilization from Water: Henry LC: 1.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.844E+008 hours (4.102E+007 days) Half-Life from Model Lake : 1.074E+010 hours (4.475E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000252 1.34 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
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