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- 6 of 6 defined stereocentres
(6beta)-6-Octylandrost-4-ene-3,17-dione
O=C4/C=C3/[C@H](CCCCCCCC)C[C@@H]2[C@H](CC[C@@]1(C(=O)CC[C@H]12)C)[C@@]3(C)CC4
InChI=1S/C27H42O2/c1-4-5-6-7-8-9-10-19-17-21-22-11-12-25(29)27(22,3)16-14-23(21)26(2)15-13-20(28)18-24(19)26/h18-19,21-23H,4-17H2,1-3H3/t19-,21+,22+,23+,26-,27+/m1/s1
QXVZXNLZKUQGFQ-IKCDGGAZSA-N
CSID:8245017, http://www.chemspider.com/Chemical-Structure.8245017.html (accessed 06:31, May 13, 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) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.88 (Adapted Stein & Brown method) Melting Pt (deg C): 201.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-009 (Modified Grain method) Subcooled liquid VP: 3.24E-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): 0.00703 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035242 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 : 3.55E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.320E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -4.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3120 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1474 (months ) Biowin4 (Primary Survey Model) : 3.1904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4381 Biowin6 (MITI Non-Linear Model): 0.0923 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7465 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): 4.32E-005 Pa (3.24E-007 mm Hg) Log Koa (Koawin est ): 11.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0694 Octanol/air (Koa) model: 0.0689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.715 Mackay model : 0.847 Octanol/air (Koa) model: 0.846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.2505 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.050 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): 0.781 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.294E+005 Log Koc: 5.518 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 = 2.892 (BCF = 780) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 3.55E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3295 hours (137.3 days) Half-Life from Model Lake : 3.611E+004 hours (1505 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 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 0.0189 1.93 1000 Water 1.81 1.44e+003 1000 Soil 32.7 2.88e+003 1000 Sediment 65.5 1.3e+004 0 Persistence Time: 4.48e+003 hr
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