Try beta.chemspider
- 5 of 5 defined stereocentres
(5alpha,6alpha)-17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol
c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CCC6)[C@@H](O2)[C@H](CC5)O)O)O
InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1
NETZHAKZCGBWSS-CEDHKZHLSA-N
CSID:4470813, http://www.chemspider.com/Chemical-Structure.4470813.html (accessed 00:50, May 3, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.99 (Adapted Stein & Brown method) Melting Pt (deg C): 209.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-012 (Modified Grain method) Subcooled liquid VP: 1E-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): 2385 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3475.1 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 : 7.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.189E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -15.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4654 Biowin2 (Non-Linear Model) : 0.0529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8136 (months ) Biowin4 (Primary Survey Model) : 2.9149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3177 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4847 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): 1.33E-008 Pa (1E-010 mm Hg) Log Koa (Koawin est ): 17.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 225 Octanol/air (Koa) model: 3.22E+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 = 281.7640 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.332 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1732 Log Koc: 3.239 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 = 0.542 (BCF = 3.483) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 7.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.458E+014 hours (6.077E+012 days) Half-Life from Model Lake : 1.591E+015 hours (6.629E+013 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 8.07e-007 0.911 1000 Water 32.1 1.44e+003 1000 Soil 67.8 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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