- 6 of 6 defined stereocentres
(17alpha)-10,17-Dihydroxy-19-norpregn-4-en-20-yn-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@]34O
InChI=1S/C20H26O3/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3/t15-,16-,17-,18-,19-,20+/m0/s1
GYRPICHNIDQFOD-RPZLJYRGSA-N
CSID:216881, http://www.chemspider.com/Chemical-Structure.216881.html (accessed 09:41, Mar 29, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.44 (Adapted Stein & Brown method) Melting Pt (deg C): 179.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-010 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 244.4 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1111.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.418E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -9.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0529 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8455 (months ) Biowin4 (Primary Survey Model) : 2.9116 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2991 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5533 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): 1.4E-006 Pa (1.05E-008 mm Hg) Log Koa (Koawin est ): 10.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14 Octanol/air (Koa) model: 0.022 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.637 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.5207 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.014 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 126 Log Koc: 2.100 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 = 0.757 (BCF = 5.72) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 2.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.897E+007 hours (2.04E+006 days) Half-Life from Model Lake : 5.342E+008 hours (2.226E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.0137 1.87 1000 Water 26.7 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 0.0933 1.3e+004 0 Persistence Time: 1.6e+003 hr
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