- 6 of 6 defined stereocentres
(17beta)-3-Oxoandrost-4-en-17-yl 3-oxododecanoate
CCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI=1S/C31H48O4/c1-4-5-6-7-8-9-10-11-23(32)21-29(34)35-28-15-14-26-25-13-12-22-20-24(33)16-18-30(22,2)27(25)17-19-31(26,28)3/h20,25-28H,4-19,21H2,1-3H3/t25-,26-,27-,28-,30-,31-/m0/s1
LTGBMQYUNNUCHA-DQUDHZTESA-N
CSID:61901, http://www.chemspider.com/Chemical-Structure.61901.html (accessed 15:20, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.40 (Adapted Stein & Brown method) Melting Pt (deg C): 230.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-011 (Modified Grain method) Subcooled liquid VP: 2.89E-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): 0.0007222 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063512 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 : 1.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.572E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -7.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4452 Biowin2 (Non-Linear Model) : 0.0908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0973 (months ) Biowin4 (Primary Survey Model) : 3.2951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6443 Biowin6 (MITI Non-Linear Model): 0.2262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6427 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): 3.85E-007 Pa (2.89E-009 mm Hg) Log Koa (Koawin est ): 14.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79 Octanol/air (Koa) model: 55.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5598 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.092 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.476E+005 Log Koc: 5.738 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-001 L/mol-sec Kb Half-Life at pH 8: 18.844 days Kb Half-Life at pH 7: 188.444 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.124 (BCF = 1330) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.651E+005 hours (3.605E+004 days) Half-Life from Model Lake : 9.438E+006 hours (3.932E+005 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 2 1000 Water 1.5 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 66.9 1.3e+004 0 Persistence Time: 4.72e+003 hr
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