- 7 of 7 defined stereocentres
(7alpha,8xi,17alpha)-17-Hydroxy-7-methylpregn-4-en-20-yn-3-one
C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O)C
InChI=1S/C22H30O2/c1-5-22(24)11-8-18-19-14(2)12-15-13-16(23)6-9-20(15,3)17(19)7-10-21(18,22)4/h1,13-14,17-19,24H,6-12H2,2-4H3/t14-,17+,18+,19-,20+,21+,22+/m1/s1
MQUYEILDJBHDQJ-PPXBTFFVSA-N
CSID:19989051, http://www.chemspider.com/Chemical-Structure.19989051.html (accessed 23:41, Apr 18, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.00 (Adapted Stein & Brown method) Melting Pt (deg C): 172.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-009 (Modified Grain method) Subcooled liquid VP: 7.17E-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): 14.02 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.557E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -7.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0472 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8188 (months ) Biowin4 (Primary Survey Model) : 2.8942 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2567 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5530 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): 9.56E-006 Pa (7.17E-008 mm Hg) Log Koa (Koawin est ): 11.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 0.0427 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.773 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3327 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 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): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6888 Log Koc: 3.838 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 = 2.272 (BCF = 187.1) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+006 hours (4.321E+004 days) Half-Life from Model Lake : 1.131E+007 hours (4.714E+005 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.0308 2.1 1000 Water 11.3 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 2.4 1.3e+004 0 Persistence Time: 2.08e+003 hr
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