- 6 of 6 defined stereocentres
6-Chloro-16-methylene-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@H]34)Cl)C)OC(=O)C
InChI=1S/C23H27ClO4/c1-12-9-20-18-11-21(24)19-10-15(27)5-6-16(19)17(18)7-8-22(20,4)23(12,13(2)25)28-14(3)26/h10-11,16-18,20H,1,5-9H2,2-4H3/t16-,17-,18-,20+,22+,23+/m1/s1
CXBDQJRTWAUYTC-GHFFCTKXSA-N
CSID:19987291, http://www.chemspider.com/Chemical-Structure.19987291.html (accessed 20:22, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.61 (Adapted Stein & Brown method) Melting Pt (deg C): 194.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-009 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 1.361 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.737E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -7.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2643 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8066 (months ) Biowin4 (Primary Survey Model) : 3.0434 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4034 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4340 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): 3.57E-005 Pa (2.68E-007 mm Hg) Log Koa (Koawin est ): 11.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.084 Octanol/air (Koa) model: 0.0962 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.752 Mackay model : 0.87 Octanol/air (Koa) model: 0.885 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.5454 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.056 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.031317 E-17 cm3/molecule-sec Half-Life = 0.190 Days (at 7E11 mol/cm3) Half-Life = 4.560 Hrs Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6193 Log Koc: 3.792 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.710E-003 L/mol-sec Kb Half-Life at pH 8: 8.104 years Kb Half-Life at pH 7: 81.039 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.306 (BCF = 202.4) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 4.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.369E+006 hours (9.873E+004 days) Half-Life from Model Lake : 2.585E+007 hours (1.077E+006 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.00928 1.44 1000 Water 9.76 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 2.29 1.3e+004 0 Persistence Time: 2.48e+003 hr
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