Try beta.chemspider
- 4 of 4 defined stereocentres
(5alpha)-3-Hydroxy-14-methoxy-5,17-dimethyl-4,5-epoxymorphinan-6-one
C[C@]12C(=O)CC[C@@]3([C@]14CCN([C@@H]3Cc5c4c(c(cc5)O)O2)C)OC
InChI=1S/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/m1/s1
DENICFHULARDRG-WEZQJLTASA-N
CSID:4589140, http://www.chemspider.com/Chemical-Structure.4589140.html (accessed 03:36, Apr 24, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.78 (Adapted Stein & Brown method) Melting Pt (deg C): 182.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-009 (Modified Grain method) Subcooled liquid VP: 2.09E-007 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): 7129 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16150 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 : 1.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.924E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -14.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2045 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4723 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6405 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2822 Biowin6 (MITI Non-Linear Model): 0.0432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6238 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): 2.79E-005 Pa (2.09E-007 mm Hg) Log Koa (Koawin est ): 15.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 614 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.6707 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1455 Log Koc: 3.163 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 = 0.265 (BCF = 1.842) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 1.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.107E+012 hours (2.545E+011 days) Half-Life from Model Lake : 6.662E+013 hours (2.776E+012 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 8.05e-009 1.02 1000 Water 43 4.32e+003 1000 Soil 56.9 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.84e+003 hr
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