- 6 of 6 defined stereocentres
(7alpha,8xi,17alpha)-1-Acetyl-17-hydroxy-7-methyl-19-norpregna-1,3,5(10)-trien-20-yn-3-yl acetate
C[C@@H]1Cc2cc(cc(c2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O)C(=O)C)OC(=O)C
InChI=1S/C25H30O4/c1-6-25(28)10-8-21-22-14(2)11-17-12-18(29-16(4)27)13-20(15(3)26)23(17)19(22)7-9-24(21,25)5/h1,12-14,19,21-22,28H,7-11H2,2-5H3/t14-,19+,21+,22-,24+,25+/m1/s1
IVBUDCKHPHDZSA-CFKVEARKSA-N
CSID:19992736, http://www.chemspider.com/Chemical-Structure.19992736.html (accessed 08:23, Apr 19, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.46 (Adapted Stein & Brown method) Melting Pt (deg C): 200.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-011 (Modified Grain method) Subcooled liquid VP: 1.12E-009 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): 6.839 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.184E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -9.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3729 Biowin2 (Non-Linear Model) : 0.0822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0208 (months ) Biowin4 (Primary Survey Model) : 3.1784 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2976 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9600 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): 1.49E-007 Pa (1.12E-009 mm Hg) Log Koa (Koawin est ): 12.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.1 Octanol/air (Koa) model: 2.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.1890 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.985 Min Ozone Reaction: OVERALL Ozone Rate Constant = 92.578751 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.825 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3686 Log Koc: 3.567 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.567E-001 L/mol-sec Kb Half-Life at pH 8: 51.178 days Kb Half-Life at pH 7: 1.401 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.181 (BCF = 151.6) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.805E+007 hours (3.252E+006 days) Half-Life from Model Lake : 8.514E+008 hours (3.548E+007 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.00602 0.225 1000 Water 13.5 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 2.13 1.3e+004 0 Persistence Time: 1.69e+003 hr
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