Try beta.chemspider
- 5 of 5 defined stereocentres
(5alpha,6alpha)-17-Methyl-3-[2-(4-morpholinyl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)OCCN6CCOCC6
InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
GPFAJKDEDBRFOS-FKQDBXSBSA-N
CSID:4470854, http://www.chemspider.com/Chemical-Structure.4470854.html (accessed 14:08, May 11, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.56 (Adapted Stein & Brown method) Melting Pt (deg C): 212.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-011 (Modified Grain method) MP (exp database): 91 deg C Subcooled liquid VP: 1.79E-010 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): 1.005e+004 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2e+004 mg/L ( deg C) Exper. Ref: MERCK (1989) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2938.2 mg/L Wat Sol (Exper. database match) = 20000.00 Exper. Ref: MERCK (1989) 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 : 3.42E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.165E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -16.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0932 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5570 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7488 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2181 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4659 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): 2.39E-008 Pa (1.79E-010 mm Hg) Log Koa (Koawin est ): 17.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 126 Octanol/air (Koa) model: 6.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 420.7698 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.302 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2233 Log Koc: 3.349 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: 0.59 (estimated) Volatilization from Water: Henry LC: 3.42E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.417E+015 hours (1.424E+014 days) Half-Life from Model Lake : 3.728E+016 hours (1.553E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.9e-010 0.423 1000 Water 51.1 4.32e+003 1000 Soil 48.8 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.58e+003 hr
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