- 3 of 3 defined stereocentres
17-Methylmorphinan-3-ol
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4c3cc(cc4)O
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
JAQUASYNZVUNQP-USXIJHARSA-N
CSID:16736212, http://www.chemspider.com/Chemical-Structure.16736212.html (accessed 16:01, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.98 (Adapted Stein & Brown method) Melting Pt (deg C): 131.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-006 (Modified Grain method) Subcooled liquid VP: 2.07E-005 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): 517 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.171E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -7.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4058 Biowin2 (Non-Linear Model) : 0.0423 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1428 (months ) Biowin4 (Primary Survey Model) : 3.0047 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1624 Biowin6 (MITI Non-Linear Model): 0.0438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3291 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): 0.00276 Pa (2.07E-005 mm Hg) Log Koa (Koawin est ): 11.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00109 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0378 Mackay model : 0.08 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.6628 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.398E+005 Log Koc: 5.145 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 = 2.187 (BCF = 153.7) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.385E+006 hours (1.411E+005 days) Half-Life from Model Lake : 3.693E+007 hours (1.539E+006 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.00133 1.24 1000 Water 9 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.45 1.3e+004 0 Persistence Time: 2.8e+003 hr
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