- Double-bond stereo
- 4 of 4 defined stereocentres
(5alpha,6Z)-17-Methyl-6-(phenylhydrazono)-4,5-epoxymorphinan-3,14-diol
N(/Nc1ccccc1)=C5/[C@@H]6Oc2c3c(ccc2O)C[C@H]4N(CC[C@]36[C@@]4(O)CC5)C
InChI=1S/C23H25N3O3/c1-26-12-11-22-19-14-7-8-17(27)20(19)29-21(22)16(9-10-23(22,28)18(26)13-14)25-24-15-5-3-2-4-6-15/h2-8,18,21,24,27-28H,9-13H2,1H3/b25-16-/t18-,21+,22+,23-/m1/s1
YFZIQHGQJPIUCX-QINNMFRESA-N
CSID:7851282, http://www.chemspider.com/Chemical-Structure.7851282.html (accessed 21:29, Mar 28, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.82 (Adapted Stein & Brown method) Melting Pt (deg C): 225.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-013 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 38.02 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 426.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.506E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -18.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4185 Biowin2 (Non-Linear Model) : 0.0638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6004 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7412 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0366 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7008 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): 3.49E-009 Pa (2.62E-011 mm Hg) Log Koa (Koawin est ): 20.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 859 Octanol/air (Koa) model: 1.11E+008 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 = 302.3923 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.467 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 : 6.005E+004 Log Koc: 4.779 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 = 1.066 (BCF = 11.64) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.05E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+017 hours (4.597E+015 days) Half-Life from Model Lake : 1.204E+018 hours (5.015E+016 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 1.84e-009 0.849 1000 Water 16.2 4.32e+003 1000 Soil 83.7 8.64e+003 1000 Sediment 0.0999 3.89e+004 0 Persistence Time: 3.92e+003 hr
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