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- 3 of 3 defined stereocentres
2-[(13alpha)-3-Hydroxymorphinan-17-yl]-1-phenylethanone
O=C(c1ccccc1)CN5[C@@H]3Cc2c(cc(O)cc2)[C@]4([C@H]3CCCC4)CC5
InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2/t20-,22-,24+/m0/s1
RCYBMSQOSGJZLO-ODGPQVTHSA-N
CSID:5291914, http://www.chemspider.com/Chemical-Structure.5291914.html (accessed 23:33, Apr 25, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.62 (Adapted Stein & Brown method) Melting Pt (deg C): 210.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-012 (Modified Grain method) Subcooled liquid VP: 2.54E-010 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): 0.2712 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.770E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -8.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4799 Biowin2 (Non-Linear Model) : 0.0264 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0929 (months ) Biowin4 (Primary Survey Model) : 2.9969 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1704 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0469 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): 3.39E-008 Pa (2.54E-010 mm Hg) Log Koa (Koawin est ): 13.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.6 Octanol/air (Koa) model: 21.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.9860 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.585 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.863E+004 Log Koc: 4.270 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 = 2.327 (BCF = 212.5) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 2.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.865E+007 hours (1.61E+006 days) Half-Life from Model Lake : 4.217E+008 hours (1.757E+007 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.0144 0.715 1000 Water 8.65 1.44e+003 1000 Soil 63.8 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 2.26e+003 hr
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