- 5 of 5 defined stereocentres
(5alpha,6alpha)-17-Methyl-4,5-epoxymorphinan-3,6-diol
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@H]3[C@H]1C5)O)O
InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
IJVCSMSMFSCRME-KBQPJGBKSA-N
CSID:4514282, http://www.chemspider.com/Chemical-Structure.4514282.html (accessed 03:11, Mar 28, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.38 (Adapted Stein & Brown method) Melting Pt (deg C): 173.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-009 (Modified Grain method) MP (exp database): 157 dec deg C Subcooled liquid VP: 6.53E-008 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): 2.376e+004 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10278 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 : 1.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.631E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -14.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6827 Biowin2 (Non-Linear Model) : 0.4586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1806 (months ) Biowin4 (Primary Survey Model) : 3.1694 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3505 Biowin6 (MITI Non-Linear Model): 0.0556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8960 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): 8.71E-006 Pa (6.53E-008 mm Hg) Log Koa (Koawin est ): 15.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.345 Octanol/air (Koa) model: 338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.6320 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2968 Log Koc: 3.473 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 = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 1.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.573E+012 hours (2.739E+011 days) Half-Life from Model Lake : 7.17E+013 hours (2.988E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.88e-008 1.2 1000 Water 44 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 0.0929 1.3e+004 0 Persistence Time: 1.27e+003 hr
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