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- 6 of 6 defined stereocentres
(7alpha)-7-(3-Phenylpropyl)androst-4-ene-3,17-dione
O=C5/C=C4/C[C@@H](CCCc1ccccc1)[C@@H]3[C@H](CC[C@@]2(C(=O)CC[C@H]23)C)[C@@]4(C)CC5
InChI=1S/C28H36O2/c1-27-15-13-22(29)18-21(27)17-20(10-6-9-19-7-4-3-5-8-19)26-23-11-12-25(30)28(23,2)16-14-24(26)27/h3-5,7-8,18,20,23-24,26H,6,9-17H2,1-2H3/t20-,23+,24+,26+,27+,28+/m1/s1
YGTKDYTYEJUJDJ-UELGWYSCSA-N
CSID:8154164, http://www.chemspider.com/Chemical-Structure.8154164.html (accessed 15:52, Apr 30, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.01 (Adapted Stein & Brown method) Melting Pt (deg C): 213.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-010 (Modified Grain method) Subcooled liquid VP: 2.44E-008 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): 0.02809 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0063619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.567E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -6.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3835 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7830 (months ) Biowin4 (Primary Survey Model) : 2.8490 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1583 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8599 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): 3.25E-006 Pa (2.44E-008 mm Hg) Log Koa (Koawin est ): 12.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.922 Octanol/air (Koa) model: 0.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.6869 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 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): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.207E+005 Log Koc: 5.793 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.816 (BCF = 6552) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 6.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.692E+005 hours (7050 days) Half-Life from Model Lake : 1.846E+006 hours (7.692E+004 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.0225 1.94 1000 Water 3.42 1.44e+003 1000 Soil 40.8 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 3.67e+003 hr
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