- 5 of 8 defined stereocentres
(4alpha,17xi)-17-Hydroxy-4,5-epoxy-19-norpregn-20-yn-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC45[C@@H]3CCC(=O)[C@H]4O5
InChI=1S/C20H26O3/c1-3-19(22)10-8-14-12-7-11-20-15(4-5-16(21)17(20)23-20)13(12)6-9-18(14,19)2/h1,12-15,17,22H,4-11H2,2H3/t12-,13+,14+,15-,17?,18+,19?,20?/m1/s1
KFLSFLKSZVHGAZ-OFTBVETJSA-N
CSID:56722, http://www.chemspider.com/Chemical-Structure.56722.html (accessed 12:38, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.85 (Adapted Stein & Brown method) Melting Pt (deg C): 168.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 131.4 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2176.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.401E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -9.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2945 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8368 (months ) Biowin4 (Primary Survey Model) : 2.9018 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3192 Biowin6 (MITI Non-Linear Model): 0.0334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6582 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 12.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 0.425 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0321 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.850 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 260 Log Koc: 2.415 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.544E-005 L/mol-sec Ka Half-Life at pH 7: 1.422E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.460 (BCF = 28.85) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 9.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.138E+008 hours (4.743E+006 days) Half-Life from Model Lake : 1.242E+009 hours (5.174E+007 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00042 5.7 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.192 1.3e+004 0 Persistence Time: 2.58e+003 hr
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