- 6 of 6 defined stereocentres
(17beta)-3-Oxoestr-4-en-17-yl hexanoate
CCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C
InChI=1S/C24H36O3/c1-3-4-5-6-23(26)27-22-12-11-21-20-9-7-16-15-17(25)8-10-18(16)19(20)13-14-24(21,22)2/h15,18-22H,3-14H2,1-2H3/t18-,19+,20+,21-,22-,24-/m0/s1
SBKWVCUBCYGVKF-XFIIBVRQSA-N
CSID:94008, http://www.chemspider.com/Chemical-Structure.94008.html (accessed 15:09, Mar 28, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.63 (Adapted Stein & Brown method) Melting Pt (deg C): 171.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-008 (Modified Grain method) Subcooled liquid VP: 8.39E-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): 0.05178 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.461E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -4.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6757 Biowin2 (Non-Linear Model) : 0.8124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5798 (weeks-months) Biowin4 (Primary Survey Model) : 3.6326 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5576 Biowin6 (MITI Non-Linear Model): 0.1794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9275 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): 0.000112 Pa (8.39E-007 mm Hg) Log Koa (Koawin est ): 10.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0268 Octanol/air (Koa) model: 0.00689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.492 Mackay model : 0.682 Octanol/air (Koa) model: 0.355 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.8854 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.158 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.827E+004 Log Koc: 4.992 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec Kb Half-Life at pH 8: 162.025 days Kb Half-Life at pH 7: 4.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.755 (BCF = 5686) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 5.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2106 hours (87.77 days) Half-Life from Model Lake : 2.314E+004 hours (964.2 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.0289 1.43 1000 Water 5.14 900 1000 Soil 39.8 1.8e+003 1000 Sediment 55 8.1e+003 0 Persistence Time: 2.24e+003 hr
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