- 6 of 7 defined stereocentres
(17beta)-17-(2,2,2-Trichloro-1-hydroxyethoxy)androst-4-en-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(C(Cl)(Cl)Cl)O)CCC4=CC(=O)CC[C@]34C
InChI=1S/C21H29Cl3O3/c1-19-9-7-13(25)11-12(19)3-4-14-15-5-6-17(27-18(26)21(22,23)24)20(15,2)10-8-16(14)19/h11,14-18,26H,3-10H2,1-2H3/t14-,15-,16-,17-,18?,19-,20-/m0/s1
DNADMXUXHNLBKR-SIGPKOBDSA-N
CSID:16736057, http://www.chemspider.com/Chemical-Structure.16736057.html (accessed 10:37, Apr 19, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.98 (Adapted Stein & Brown method) Melting Pt (deg C): 194.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-011 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 1.318 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1615 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 : 2.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.893E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -10.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5277 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2090 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5543 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0660 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9278 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): 3.55E-007 Pa (2.66E-009 mm Hg) Log Koa (Koawin est ): 14.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46 Octanol/air (Koa) model: 47.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.4902 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.217 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1851 Log Koc: 3.267 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 = 2.593 (BCF = 391.9) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.093E+008 hours (2.122E+007 days) Half-Life from Model Lake : 5.556E+009 hours (2.315E+008 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.00156 2.21 1000 Water 3.95 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 3.5 3.89e+004 0 Persistence Time: 7.91e+003 hr
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