Try beta.chemspider
- 4 of 4 defined stereocentres
(5alpha)-17-(Cyclopropylmethyl)-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-yl salicylate
c1ccc(c(c1)C(=O)Oc2ccc3c4c2O[C@@H]5[C@]46CCN([C@H](C3)[C@@]6(CCC5=O)O)CC7CC7)O
InChI=1S/C27H27NO6/c29-18-4-2-1-3-17(18)25(31)33-20-8-7-16-13-21-27(32)10-9-19(30)24-26(27,22(16)23(20)34-24)11-12-28(21)14-15-5-6-15/h1-4,7-8,15,21,24,29,32H,5-6,9-14H2/t21-,24+,26+,27-/m1/s1
WJVZGPXACXPQIV-JXHGYLODSA-N
CSID:4590131, http://www.chemspider.com/Chemical-Structure.4590131.html (accessed 08:35, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.64 (Adapted Stein & Brown method) Melting Pt (deg C): 258.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-016 (Modified Grain method) Subcooled liquid VP: 1.62E-013 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): 34.05 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.097E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -16.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4381 Biowin2 (Non-Linear Model) : 0.1354 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5414 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8420 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3092 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1386 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): 2.16E-011 Pa (1.62E-013 mm Hg) Log Koa (Koawin est ): 19.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+005 Octanol/air (Koa) model: 2.37E+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 = 273.8228 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.124 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.831E+004 Log Koc: 4.263 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.823E-001 L/mol-sec Kb Half-Life at pH 8: 44.013 days Kb Half-Life at pH 7: 1.205 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.146 (BCF = 139.9) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.904E+014 hours (4.127E+013 days) Half-Life from Model Lake : 1.08E+016 hours (4.502E+014 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 2.14e-005 0.937 1000 Water 4.43 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.842 3.89e+004 0 Persistence Time: 7.82e+003 hr
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