- 4 of 4 defined stereocentres
(5alpha)-3-Methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-one
CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)C=C[C@H]3[C@H]1C5)OC
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
XYYVYLMBEZUESM-CMKMFDCUSA-N
CSID:4573639, http://www.chemspider.com/Chemical-Structure.4573639.html (accessed 21:59, Apr 19, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.11 (Adapted Stein & Brown method) Melting Pt (deg C): 166.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-007 (Modified Grain method) Subcooled liquid VP: 7.39E-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): 1590 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.275E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -9.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5421 Biowin2 (Non-Linear Model) : 0.3684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8616 (months ) Biowin4 (Primary Survey Model) : 3.0408 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3692 Biowin6 (MITI Non-Linear Model): 0.0616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3494 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): 0.000985 Pa (7.39E-006 mm Hg) Log Koa (Koawin est ): 12.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00304 Octanol/air (Koa) model: 0.349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0991 Mackay model : 0.196 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.7676 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2438 Log Koc: 3.387 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 = 1.023 (BCF = 10.55) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.377E+008 hours (1.407E+007 days) Half-Life from Model Lake : 3.684E+009 hours (1.535E+008 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 2.18e-005 1.09 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.13e+003 hr
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