Try beta.chemspider
- 7 of 7 defined stereocentres
(7beta,8xi,9beta,10alpha,13alpha,14beta,17alpha)-17-Hydroxy-7,17-dimethylestr-4-en-3-one
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O
InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
PTQMMNYJKCSPET-OMHQDGTGSA-N
CSID:220460, http://www.chemspider.com/Chemical-Structure.220460.html (accessed 07:33, Apr 25, 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) = 3.69 Log Kow (Exper. database match) = 3.19 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.84 (Adapted Stein & Brown method) Melting Pt (deg C): 147.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-008 (Modified Grain method) Subcooled liquid VP: 3E-007 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): 72.53 log Kow used: 3.19 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.935 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 : 4.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.438E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (exp database) Log Kaw used: -6.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2425 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0841 (months ) Biowin4 (Primary Survey Model) : 3.0823 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2730 Biowin6 (MITI Non-Linear Model): 0.0299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1793 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): 4E-005 Pa (3E-007 mm Hg) Log Koa (Koawin est ): 9.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.075 Octanol/air (Koa) model: 0.00199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.73 Mackay model : 0.857 Octanol/air (Koa) model: 0.137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.6172 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.193 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): 0.794 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2242 Log Koc: 3.351 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 = 1.756 (BCF = 57.06) log Kow used: 3.19 (expkow database) Volatilization from Water: Henry LC: 4.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.176E+005 hours (9066 days) Half-Life from Model Lake : 2.374E+006 hours (9.89E+004 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.0288 1.45 1000 Water 13.5 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.536 1.3e+004 0 Persistence Time: 1.83e+003 hr
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