- 8 of 8 defined stereocentres
(3beta,16alpha)-16-Ethyl-20-oxopregn-5-en-3-yl acetate
O=C(O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@@]2([C@@H](C(=O)C)[C@@H](C[C@@H]12)CC)C)[C@@]3(C)CC4)C
InChI=1S/C25H38O3/c1-6-17-13-22-20-8-7-18-14-19(28-16(3)27)9-11-24(18,4)21(20)10-12-25(22,5)23(17)15(2)26/h7,17,19-23H,6,8-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25+/m1/s1
QBDHHZLEIBPNSS-UVQPOKPKSA-N
CSID:8469019, http://www.chemspider.com/Chemical-Structure.8469019.html (accessed 03:07, Apr 20, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.32 (Adapted Stein & Brown method) Melting Pt (deg C): 167.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-006 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): 0.041 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.737E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -4.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3767 Biowin2 (Non-Linear Model) : 0.0911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0384 (months ) Biowin4 (Primary Survey Model) : 3.1899 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4292 Biowin6 (MITI Non-Linear Model): 0.0422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1012 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 10.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.00282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.184 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.5103 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.065 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): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.221E+005 Log Koc: 5.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.769 (BCF = 5870) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 861.1 hours (35.88 days) Half-Life from Model Lake : 9558 hours (398.3 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.0181 1.35 1000 Water 3.78 1.44e+003 1000 Soil 41 2.88e+003 1000 Sediment 55.2 1.3e+004 0 Persistence Time: 3.45e+003 hr
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