Try beta.chemspider
- 3 of 3 defined stereocentres
4-Hydroxy-3-methoxy-17-methyl-7,8-didehydromorphinan-6-one
O=C4\C=C/[C@H]3[C@@H]2N(CC[C@]3(c1c(ccc(OC)c1O)C2)C4)C
InChI=1S/C18H21NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14-,18+/m0/s1
SLJDAVMWFVYEFI-SUNYJGFJSA-N
CSID:9230812, http://www.chemspider.com/Chemical-Structure.9230812.html (accessed 07:29, Apr 25, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.11 (Adapted Stein & Brown method) Melting Pt (deg C): 181.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-010 (Modified Grain method) Subcooled liquid VP: 1.82E-008 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): 2921 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 361.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.691E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -11.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0340 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1995 (months ) Biowin4 (Primary Survey Model) : 3.0719 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2140 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9438 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): 2.43E-006 Pa (1.82E-008 mm Hg) Log Koa (Koawin est ): 11.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 0.179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 456.9567 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.853 Min Ozone Reaction: OVERALL Ozone Rate Constant = 64.492500 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.588 Min Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.28 Log Koc: 1.403 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: 0.73 (estimated) Volatilization from Water: Henry LC: 1.8E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.628E+009 hours (2.345E+008 days) Half-Life from Model Lake : 6.14E+010 hours (2.558E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00012 0.242 1000 Water 45.9 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.23e+003 hr
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