Try beta.chemspider
- 5 of 5 defined stereocentres
(5alpha,6alpha)-3-Ethoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol
CCOc1ccc2c3c1O[C@@H]4[C@]35CCN([C@H](C2)[C@@H]5C=C[C@@H]4O)C
InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1
OGDVEMNWJVYAJL-LEPYJNQMSA-N
CSID:4514250, http://www.chemspider.com/Chemical-Structure.4514250.html (accessed 06:23, Jun 17, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.32 (Adapted Stein & Brown method) Melting Pt (deg C): 173.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.38E-010 (Modified Grain method) MP (exp database): 199-201 deg C Subcooled liquid VP: 5.72E-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): 3228 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2610 mg/L (20 deg C) Exper. Ref: SEIDELL,A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.122 mg/L Wat Sol (Exper. database match) = 2610.00 Exper. Ref: SEIDELL,A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.071E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -11.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6864 Biowin2 (Non-Linear Model) : 0.6908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0086 (months ) Biowin4 (Primary Survey Model) : 3.1693 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4267 Biowin6 (MITI Non-Linear Model): 0.0620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7593 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): 7.63E-006 Pa (5.72E-008 mm Hg) Log Koa (Koawin est ): 13.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.393 Octanol/air (Koa) model: 3.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.7147 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2406 Log Koc: 3.381 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 = 0.661 (BCF = 4.583) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.026E+010 hours (4.276E+008 days) Half-Life from Model Lake : 1.12E+011 hours (4.665E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 3.03e-005 0.59 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.69e+003 hr
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