Try beta.chemspider
- 6 of 6 defined stereocentres
Methyl (5alpha,6beta,14beta,18S)-3,6-dimethoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-carboxylate
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@]6(C=C[C@]3([C@H]1C5)C[C@@H]6C(=O)OC)OC)OC
InChI=1S/C23H27NO5/c1-24-10-9-22-17-13-5-6-15(26-2)18(17)29-20(22)23(28-4)8-7-21(22,16(24)11-13)12-14(23)19(25)27-3/h5-8,14,16,20H,9-12H2,1-4H3/t14-,16-,20-,21-,22+,23-/m1/s1
MOJBKWAKHXFXPN-HZWXOHOUSA-N
CSID:10297292, http://www.chemspider.com/Chemical-Structure.10297292.html (accessed 20:19, Jul 4, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.93 (Adapted Stein & Brown method) Melting Pt (deg C): 189.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-009 (Modified Grain method) Subcooled liquid VP: 4.66E-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): 397 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.157E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -11.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0534 Biowin2 (Non-Linear Model) : 0.0133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3701 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8309 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4546 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9905 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): 6.21E-005 Pa (4.66E-007 mm Hg) Log Koa (Koawin est ): 13.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0483 Octanol/air (Koa) model: 23.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.794 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.1402 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.833 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6732 Log Koc: 3.828 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.023 (BCF = 10.54) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 4.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.6E+010 hours (1.083E+009 days) Half-Life from Model Lake : 2.836E+011 hours (1.182E+010 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 5.58e-007 0.988 1000 Water 17.3 4.32e+003 1000 Soil 82.6 8.64e+003 1000 Sediment 0.0984 3.89e+004 0 Persistence Time: 3.75e+003 hr
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