Try beta.chemspider
17-Methyl-3-[(trimethylsilyl)oxy]-4,5-epoxymorphinan-6-one
CN1CCC23c4c5ccc(c4OC2C(=O)CCC3C1C5)O[Si](C)(C)C
InChI=1S/C20H27NO3Si/c1-21-10-9-20-13-6-7-15(22)19(20)23-18-16(24-25(2,3)4)8-5-12(17(18)20)11-14(13)21/h5,8,13-14,19H,6-7,9-11H2,1-4H3
OTAGLWYPCUBLAU-UHFFFAOYSA-N
CSID:548863, http://www.chemspider.com/Chemical-Structure.548863.html (accessed 02:44, Jul 8, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.12 (Adapted Stein & Brown method) Melting Pt (deg C): 174.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-008 (Modified Grain method) Subcooled liquid VP: 3E-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): 118.5 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.378E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -6.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1524 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9110 (months ) Biowin4 (Primary Survey Model) : 2.8585 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0995 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1692 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): 0.0004 Pa (3E-006 mm Hg) Log Koa (Koawin est ): 9.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0075 Octanol/air (Koa) model: 0.00153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.213 Mackay model : 0.375 Octanol/air (Koa) model: 0.109 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 447.8741 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.195 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.187500 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.302 Hrs Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.044E+004 Log Koc: 4.019 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 = 1.717 (BCF = 52.12) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 5.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.039E+005 hours (8495 days) Half-Life from Model Lake : 2.224E+006 hours (9.268E+004 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.0111 0.517 1000 Water 13.9 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.488 1.3e+004 0 Persistence Time: 1.78e+003 hr
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