Try beta.chemspider
- 9 of 9 defined stereocentres
(5alpha)-17-Methyl-6-oxo-4,5-epoxymorphinan-3-yl beta-D-glucopyranosiduronic acid
O=C1CC[C@H]6[C@@H]5N(C)CC[C@@]62c4c(O[C@@H]12)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc4C5
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15-,16-,17+,19-,20-,22+,23-/m0/s1
VLSHIBYUEOPPRX-NSSRKTJTSA-N
CSID:8654826, http://www.chemspider.com/Chemical-Structure.8654826.html (accessed 21:37, Jun 3, 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) = -3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.53 (Adapted Stein & Brown method) Melting Pt (deg C): 334.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-021 (Modified Grain method) Subcooled liquid VP: 7.85E-018 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): 9360 log Kow used: -3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.570E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.44 (KowWin est) Log Kaw used: -23.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6655 Biowin2 (Non-Linear Model) : 0.0909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3347 (weeks-months) Biowin4 (Primary Survey Model) : 3.5682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6359 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8377 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): 1.05E-015 Pa (7.85E-018 mm Hg) Log Koa (Koawin est ): 20.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+009 Octanol/air (Koa) model: 8.75E+007 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 = 230.6032 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 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: -3.44 (estimated) Volatilization from Water: Henry LC: 2.49E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.051E+022 hours (2.105E+021 days) Half-Life from Model Lake : 5.51E+023 hours (2.296E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.13e-007 1.11 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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