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- 2 of 3 defined stereocentres
3-Methoxy-17-methylmorphinan
CN1CC[C@]23CCCCC2[C@H]1Cc4c3cc(cc4)OC
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15?,17-,18-/m1/s1
MKXZASYAUGDDCJ-HSFDIDPMSA-N
Date of deprecation: 16:46, May 12, 2015 Reason for deprecation: Deprecate record: Missing stereochemistry.
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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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.80 (Adapted Stein & Brown method) Melting Pt (deg C): 118.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000149 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): 37.6 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6373 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.668E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -5.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4152 Biowin2 (Non-Linear Model) : 0.1213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9973 (months ) Biowin4 (Primary Survey Model) : 3.0219 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2521 Biowin6 (MITI Non-Linear Model): 0.0669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3114 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): 0.0199 Pa (0.000149 mm Hg) Log Koa (Koawin est ): 9.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000151 Octanol/air (Koa) model: 0.000776 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00542 Mackay model : 0.0119 Octanol/air (Koa) model: 0.0585 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.6175 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.142E+004 Log Koc: 4.788 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 = 2.619 (BCF = 415.8) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.58E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6118 hours (254.9 days) Half-Life from Model Lake : 6.688E+004 hours (2787 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.0375 1.46 1000 Water 12.4 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 7.83 1.3e+004 0 Persistence Time: 1.78e+003 hr
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