Try beta.chemspider
- 3 of 3 defined stereocentres
(5alpha)-3,6-Dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5-epoxymorphinan
CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=CC=C3[C@H]1C5)OC)OC
InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
FQXXSQDCDRQNQE-VMDGZTHMSA-N
CSID:4481822, http://www.chemspider.com/Chemical-Structure.4481822.html (accessed 13:48, May 21, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.93 (Adapted Stein & Brown method) Melting Pt (deg C): 163.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-007 (Modified Grain method) MP (exp database): 193 deg C Subcooled liquid VP: 1.04E-005 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): 2019 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 680 mg/L (15 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.384 mg/L Wat Sol (Exper. database match) = 680.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.653E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -8.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1812 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8444 (months ) Biowin4 (Primary Survey Model) : 3.0330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1992 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3338 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): 0.00139 Pa (1.04E-005 mm Hg) Log Koa (Koawin est ): 10.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00216 Octanol/air (Koa) model: 0.00385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0725 Mackay model : 0.148 Octanol/air (Koa) model: 0.236 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 507.1271 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.186 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.112503 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.644 Min Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4535 Log Koc: 3.657 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 = 0.856 (BCF = 7.172) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.63E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.338E+006 hours (2.641E+005 days) Half-Life from Model Lake : 6.915E+007 hours (2.881E+006 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 0.00111 0.122 1000 Water 24.1 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 0.0976 1.3e+004 0 Persistence Time: 1.66e+003 hr
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