- 3 of 3 defined stereocentres
17-(Cyclopropylmethyl)-3-hydroxy-4,14-dimethoxymorphinan-6-one
COc1c(ccc2c1[C@@]34CCN([C@@H](C2)[C@@]3(CCC(=O)C4)OC)CC5CC5)O
InChI=1S/C22H29NO4/c1-26-20-17(25)6-5-15-11-18-22(27-2)8-7-16(24)12-21(22,19(15)20)9-10-23(18)13-14-3-4-14/h5-6,14,18,25H,3-4,7-13H2,1-2H3/t18-,21-,22+/m0/s1
HHLFEKGPFKSEJX-YUXAGFNASA-N
CSID:4590683, http://www.chemspider.com/Chemical-Structure.4590683.html (accessed 12:14, Mar 28, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.16 (Adapted Stein & Brown method) Melting Pt (deg C): 201.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 1763 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1261.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.543E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -14.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0406 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5915 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7332 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2100 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5046 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): 2.27E-006 Pa (1.7E-008 mm Hg) Log Koa (Koawin est ): 16.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 4.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.3795 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.463 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.073E+004 Log Koc: 4.031 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 = 0.583 (BCF = 3.83) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 5.75E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.963E+013 hours (8.177E+011 days) Half-Life from Model Lake : 2.141E+014 hours (8.921E+012 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 2.39e-008 0.982 1000 Water 32.7 4.32e+003 1000 Soil 67.2 8.64e+003 1000 Sediment 0.0959 3.89e+004 0 Persistence Time: 2.3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight