Try beta.chemspider
- 5 of 5 defined stereocentres
(7alpha)-3-Hydroxy-7-methylestra-1,3,5(10)-trien-17-one
C[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4CCC(=O)[C@]4(CC3)C)O
InChI=1S/C19H24O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h3-4,10-11,15-16,18,20H,5-9H2,1-2H3/t11-,15-,16+,18-,19+/m1/s1
JUAJXSMWFOFDFC-MNHDCVOLSA-N
CSID:59042, http://www.chemspider.com/Chemical-Structure.59042.html (accessed 15:17, May 21, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.11 (Adapted Stein & Brown method) Melting Pt (deg C): 158.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-008 (Modified Grain method) Subcooled liquid VP: 1.74E-006 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): 29.67 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.472E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -7.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6602 Biowin2 (Non-Linear Model) : 0.2417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2428 (months ) Biowin4 (Primary Survey Model) : 3.1644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1919 Biowin6 (MITI Non-Linear Model): 0.0537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8196 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): 0.000232 Pa (1.74E-006 mm Hg) Log Koa (Koawin est ): 11.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0129 Octanol/air (Koa) model: 0.0843 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.318 Mackay model : 0.508 Octanol/air (Koa) model: 0.871 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.7600 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.005 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.954E+004 Log Koc: 4.695 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 = 2.264 (BCF = 183.6) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 5.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.959E+006 hours (8.163E+004 days) Half-Life from Model Lake : 2.137E+007 hours (8.905E+005 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.0035 2.01 1000 Water 8.99 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 1.86 1.3e+004 0 Persistence Time: 2.77e+003 hr
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