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17-[(Trimethylsilyl)oxy]-19-norpregna-4,6-dien-20-yn-3-one
CC12CCC3C4CCC(=O)C=C4C=CC3C1CCC2(C#C)O[Si](C)(C)C
InChI=1S/C23H32O2Si/c1-6-23(25-26(3,4)5)14-12-21-20-9-7-16-15-17(24)8-10-18(16)19(20)11-13-22(21,23)2/h1,7,9,15,18-21H,8,10-14H2,2-5H3
XUMYPJFULCJTDX-UHFFFAOYSA-N
CSID:548611, http://www.chemspider.com/Chemical-Structure.548611.html (accessed 13:38, Jun 14, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.11 (Adapted Stein & Brown method) Melting Pt (deg C): 168.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-007 (Modified Grain method) Subcooled liquid VP: 3.76E-006 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): 0.1577 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.844E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -3.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2110 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9379 (months ) Biowin4 (Primary Survey Model) : 2.9868 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0569 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3254 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): 0.000501 Pa (3.76E-006 mm Hg) Log Koa (Koawin est ): 9.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00598 Octanol/air (Koa) model: 0.000428 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.178 Mackay model : 0.324 Octanol/air (Koa) model: 0.0331 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0525 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.225498 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.217 Min Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.202E+005 Log Koc: 5.857 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 = 3.341 (BCF = 2191) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 2.5E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 451.6 hours (18.82 days) Half-Life from Model Lake : 5087 hours (212 days) Removal In Wastewater Treatment: Total removal: 84.20 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.46 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00951 0.492 1000 Water 7.12 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 37 1.3e+004 0 Persistence Time: 2.49e+003 hr
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