- 5 of 5 defined stereocentres
(5alpha,6alpha)-6-Chloro-3-methoxy-17-methyl-4,5-epoxymorphinan
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@H]3[C@H]1C5)Cl)OC
InChI=1S/C18H22ClNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3,6,11-13,17H,4-5,7-9H2,1-2H3/t11-,12-,13+,17-,18-/m0/s1
LBXQDFZPYYNEHR-AFSSITGASA-N
CSID:4676748, http://www.chemspider.com/Chemical-Structure.4676748.html (accessed 08:05, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.83 (Adapted Stein & Brown method) Melting Pt (deg C): 153.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-006 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 869.6 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 637.8 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 : 3.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.839E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -5.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6000 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8349 (months ) Biowin4 (Primary Survey Model) : 2.8248 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0909 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8506 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): 0.00273 Pa (2.05E-005 mm Hg) Log Koa (Koawin est ): 8.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0011 Octanol/air (Koa) model: 3.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0381 Mackay model : 0.0807 Octanol/air (Koa) model: 0.00312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 488.0282 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.780 Min Ozone Reaction: OVERALL Ozone Rate Constant = 316.074982 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.221 Min Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 908.3 Log Koc: 2.958 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 = 1.140 (BCF = 13.82) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 3.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.778E+004 hours (1157 days) Half-Life from Model Lake : 3.032E+005 hours (1.263E+004 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.00287 0.0747 1000 Water 22.5 1.44e+003 1000 Soil 77.3 2.88e+003 1000 Sediment 0.158 1.3e+004 0 Persistence Time: 1.27e+003 hr
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