Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
({(E)-[(5alpha,6E)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6-ylidene]amino}oxy)acetic acid
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3/C(=N/OCC(=O)O)/CC4
InChI=1S/C20H24N2O5/c1-22-8-7-20-12-4-5-13(21-26-10-16(23)24)19(20)27-18-15(25-2)6-3-11(17(18)20)9-14(12)22/h3,6,12,14,19H,4-5,7-10H2,1-2H3,(H,23,24)/b21-13+/t12-,14+,19-,20-/m0/s1
WKJYCUVUZIIMJA-OIBQYEROSA-N
CSID:7844721, http://www.chemspider.com/Chemical-Structure.7844721.html (accessed 17:56, Apr 23, 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) = -1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.38 (Adapted Stein & Brown method) Melting Pt (deg C): 316.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-013 (Modified Grain method) Subcooled liquid VP: 5.85E-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): 994.3 log Kow used: -1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.513E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.65 (KowWin est) Log Kaw used: -13.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5722 Biowin2 (Non-Linear Model) : 0.3754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0828 (months ) Biowin4 (Primary Survey Model) : 3.3403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2858 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8377 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): 7.8E-008 Pa (5.85E-010 mm Hg) Log Koa (Koawin est ): 11.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.5 Octanol/air (Koa) model: 0.0562 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.818 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.6264 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.433E+004 Log Koc: 4.156 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: -1.65 (estimated) Volatilization from Water: Henry LC: 2.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.728E+011 hours (1.97E+010 days) Half-Life from Model Lake : 5.157E+012 hours (2.149E+011 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 0.000107 1.41 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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