- 7 of 7 defined stereocentres
(3alpha,5alpha)-17-Oxoandrostan-3-yl acetate
CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C
InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,20-,21-/m0/s1
FDCINQSOYQUNKB-XVYLQWLCSA-N
CSID:92142, http://www.chemspider.com/Chemical-Structure.92142.html (accessed 23:49, Apr 18, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.80 (Adapted Stein & Brown method) Melting Pt (deg C): 144.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-007 (Modified Grain method) Subcooled liquid VP: 1.05E-005 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): 2.633 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.073E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -4.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4024 Biowin2 (Non-Linear Model) : 0.1776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1579 (months ) Biowin4 (Primary Survey Model) : 3.2679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5607 Biowin6 (MITI Non-Linear Model): 0.1892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1740 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): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 8.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 0.00017 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.0134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.9695 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.253E+004 Log Koc: 4.098 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.435 (BCF = 272.2) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 4.15E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2574 hours (107.3 days) Half-Life from Model Lake : 2.824E+004 hours (1177 days) Removal In Wastewater Treatment: Total removal: 33.37 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.15 6.42 1000 Water 12.8 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 4.54 1.3e+004 0 Persistence Time: 1.76e+003 hr
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