Try beta.chemspider
- 4 of 4 defined stereocentres
2-Bromo-N-[(5alpha)-17-(cyclopropylmethyl)-3-hydroxy-6-oxo-4,5-epoxymorphinan-14-yl]acetamide
c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)NC(=O)CBr)O
InChI=1S/C22H25BrN2O4/c23-10-17(28)24-22-6-5-15(27)20-21(22)7-8-25(11-12-1-2-12)16(22)9-13-3-4-14(26)19(29-20)18(13)21/h3-4,12,16,20,26H,1-2,5-11H2,(H,24,28)/t16-,20+,21+,22-/m1/s1
DXCGQSMGPIFTCQ-YPVJZLTNSA-N
CSID:4677880, http://www.chemspider.com/Chemical-Structure.4677880.html (accessed 10:40, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.49 (Adapted Stein & Brown method) Melting Pt (deg C): 259.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-014 (Modified Grain method) Subcooled liquid VP: 5.99E-012 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): 25.02 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 454.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.028E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -19.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4280 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3763 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2058 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1116 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): 7.99E-010 Pa (5.99E-012 mm Hg) Log Koa (Koawin est ): 21.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E+003 Octanol/air (Koa) model: 1.32E+009 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 = 212.8978 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 Hrs 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 : 7.371E+004 Log Koc: 4.868 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 = 0.836 (BCF = 6.848) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 4.44E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.832E+018 hours (1.18E+017 days) Half-Life from Model Lake : 3.09E+019 hours (1.287E+018 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 5.33e-010 1.21 1000 Water 23.6 4.32e+003 1000 Soil 76.3 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight