- 6 of 6 defined stereocentres
(17beta)-17-Hydroxy-6-methyleneandrosta-1,4-dien-3-one
O=C\1\C=C/[C@]4(C(=C/1)/C(=C)C[C@@H]2[C@@H]4CC[C@@]3([C@@H](O)CC[C@@H]23)C)C
InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16,18,22H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,18-,19+,20-/m0/s1
NFDPYPMRHKQTDM-NHWXPXPKSA-N
CSID:9567273, http://www.chemspider.com/Chemical-Structure.9567273.html (accessed 18:25, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.26 (Adapted Stein & Brown method) Melting Pt (deg C): 154.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-009 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 44.57 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.655 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 : 1.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.638E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -7.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4032 Biowin2 (Non-Linear Model) : 0.0178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2529 (weeks-months) Biowin4 (Primary Survey Model) : 3.2175 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4186 Biowin6 (MITI Non-Linear Model): 0.0686 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0605 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): 2.43E-005 Pa (1.82E-007 mm Hg) Log Koa (Koawin est ): 10.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 0.0113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.817 Mackay model : 0.908 Octanol/air (Koa) model: 0.475 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.1432 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.282 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 Hrs Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2317 Log Koc: 3.365 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 = 1.968 (BCF = 92.92) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 1.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.442E+005 hours (2.684E+004 days) Half-Life from Model Lake : 7.028E+006 hours (2.928E+005 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.0358 1.7 1000 Water 14.7 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.996 8.1e+003 0 Persistence Time: 1.36e+003 hr
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