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- 6 of 6 defined stereocentres
(17beta)-3-Oxoandrost-4-en-17-yl 4-methylpentanoate
CC(C)CCC(=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/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
PPYHLSBUTAPNGT-BKWLFHPQSA-N
CSID:201317, http://www.chemspider.com/Chemical-Structure.201317.html (accessed 17:41, May 21, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.12 (Adapted Stein & Brown method) Melting Pt (deg C): 174.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-008 (Modified Grain method) Subcooled liquid VP: 9.14E-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): 0.02012 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036081 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 : 7.13E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.548E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -4.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.705 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) : 0.4224 Biowin6 (MITI Non-Linear Model): 0.0897 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3604 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): 0.000122 Pa (9.14E-007 mm Hg) Log Koa (Koawin est ): 10.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0246 Octanol/air (Koa) model: 0.0124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.471 Mackay model : 0.663 Octanol/air (Koa) model: 0.499 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.1093 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 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): 0.567 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.274E+005 Log Koc: 5.105 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 = 4.047 (BCF = 1.115e+004) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 7.13E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1617 hours (67.36 days) Half-Life from Model Lake : 1.78E+004 hours (741.7 days) Removal In Wastewater Treatment: Total removal: 92.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.99 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 0.0236 2.16 1000 Water 2.52 1.44e+003 1000 Soil 35.7 2.88e+003 1000 Sediment 61.7 1.3e+004 0 Persistence Time: 4.05e+003 hr
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