Try beta.chemspider
- 5 of 5 defined stereocentres
(5alpha,6beta)-6-Azido-17-methyl-4,5-epoxymorphinan-3-ol
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@@H](CC[C@H]3[C@H]1C5)N=[N+]=[N-])O
InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+,12+,16-,17-/m0/s1
KZOKOEQTKWBKOK-XHQKLZHNSA-N
CSID:4590009, http://www.chemspider.com/Chemical-Structure.4590009.html (accessed 12:15, Apr 25, 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) = -4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.81 (Adapted Stein & Brown method) Melting Pt (deg C): 254.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-014 (Modified Grain method) Subcooled liquid VP: 1.12E-011 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): 1e+006 log Kow used: -4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.364 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 : 4.35E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.460E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.01 (KowWin est) Log Kaw used: -18.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5116 Biowin2 (Non-Linear Model) : 0.1606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9631 (months ) Biowin4 (Primary Survey Model) : 3.0024 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1026 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4664 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): 1.49E-009 Pa (1.12E-011 mm Hg) Log Koa (Koawin est ): 14.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+003 Octanol/air (Koa) model: 135 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 = 206.1544 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs 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 : 3078 Log Koc: 3.488 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: -4.01 (estimated) Volatilization from Water: Henry LC: 4.35E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.383E+017 hours (9.928E+015 days) Half-Life from Model Lake : 2.599E+018 hours (1.083E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.92e-009 1.25 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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