- 7 of 7 defined stereocentres
(5alpha,17beta)-1-Methyl-3-oxoandrost-1-en-17-yl heptanoate
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C(=CC(=O)C4)C)C)C
InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1
TXUICONDJPYNPY-FRXWOFFRSA-N
CSID:217360, http://www.chemspider.com/Chemical-Structure.217360.html (accessed 19:30, 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) = 7.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.95 (Adapted Stein & Brown method) Melting Pt (deg C): 193.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-009 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 0.001954 log Kow used: 7.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020299 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 : 1.26E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.325E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.15 (KowWin est) Log Kaw used: -4.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4717 Biowin2 (Non-Linear Model) : 0.2983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2747 (weeks-months) Biowin4 (Primary Survey Model) : 3.4185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5305 Biowin6 (MITI Non-Linear Model): 0.1086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2748 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): 2.63E-005 Pa (1.97E-007 mm Hg) Log Koa (Koawin est ): 11.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 0.0673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.805 Mackay model : 0.901 Octanol/air (Koa) model: 0.843 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.8971 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 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): 0.853 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.691E+005 Log Koc: 5.671 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 = 4.608 (BCF = 4.052e+004) log Kow used: 7.15 (estimated) Volatilization from Water: Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 948.3 hours (39.51 days) Half-Life from Model Lake : 1.052E+004 hours (438.1 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 0.0283 2.01 1000 Water 2.05 900 1000 Soil 29.7 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 3.1e+003 hr
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