- 4 of 4 defined stereocentres
(5alpha,6alpha,13alpha)-3-Methoxy-17-methyl-8,14-didehydro-4,5-epoxymorphinan-6-ol
O(c5ccc4c2c5O[C@H]3[C@@H](O)C/C=C1/[C@H](N(CC[C@@]123)C)C4)C
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18-/m1/s1
NNDKZTBFZTWKLA-XLQHLMKVSA-N
CSID:9762246, http://www.chemspider.com/Chemical-Structure.9762246.html (accessed 09:44, Apr 18, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.08 (Adapted Stein & Brown method) Melting Pt (deg C): 169.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method) MP (exp database): 127.5 deg C Subcooled liquid VP: 1.07E-007 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): 7940 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 239.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.011E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -11.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6931 Biowin2 (Non-Linear Model) : 0.7316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0396 (months ) Biowin4 (Primary Survey Model) : 3.1895 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4202 Biowin6 (MITI Non-Linear Model): 0.0829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8712 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): 1.43E-005 Pa (1.07E-007 mm Hg) Log Koa (Koawin est ): 12.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.21 Octanol/air (Koa) model: 1.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.884 Mackay model : 0.944 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.9015 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.639 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1305 Log Koc: 3.115 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 = 0.383 (BCF = 2.415) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 8.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+010 hours (4.721E+008 days) Half-Life from Model Lake : 1.236E+011 hours (5.151E+009 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 3.64e-006 0.76 1000 Water 36.5 1.44e+003 1000 Soil 63.4 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight