- 5 of 5 defined stereocentres
(5alpha,6beta)-17-(Cyclopropylmethyl)-4,5-epoxymorphinan-3,6,14-triol
c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)[C@@H](CC5)O)O)O
InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1
JLVNEHKORQFVQJ-PYIJOLGTSA-N
CSID:4588965, http://www.chemspider.com/Chemical-Structure.4588965.html (accessed 07:16, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.32 (Adapted Stein & Brown method) Melting Pt (deg C): 203.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-012 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 7614 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7151.9 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 : 5.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.941E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -15.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4720 Biowin2 (Non-Linear Model) : 0.0638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8446 (months ) Biowin4 (Primary Survey Model) : 2.9351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3397 Biowin6 (MITI Non-Linear Model): 0.0404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3647 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): 3.36E-008 Pa (2.52E-010 mm Hg) Log Koa (Koawin est ): 16.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.3 Octanol/air (Koa) model: 1.39E+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 = 279.6949 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.534 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 : 939.3 Log Koc: 2.973 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 = 0.164 (BCF = 1.458) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 5.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.9E+014 hours (7.917E+012 days) Half-Life from Model Lake : 2.073E+015 hours (8.637E+013 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.79e-007 0.918 1000 Water 41.6 1.44e+003 1000 Soil 58.3 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.32e+003 hr
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