- 3 of 3 defined stereocentres
17-(2-Phenylethyl)morphinan-3-ol
c1ccc(cc1)CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc5c4cc(cc5)O
InChI=1S/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2/t21-,23+,24+/m0/s1
CFBQYWXPZVQQTN-QPTUXGOLSA-N
CSID:16735962, http://www.chemspider.com/Chemical-Structure.16735962.html (accessed 04:58, Apr 20, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.74 (Adapted Stein & Brown method) Melting Pt (deg C): 191.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 3.159 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13495 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 : 2.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.582E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -8.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5457 Biowin2 (Non-Linear Model) : 0.1167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8908 (months ) Biowin4 (Primary Survey Model) : 2.8110 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0713 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6043 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): 8.11E-006 Pa (6.08E-008 mm Hg) Log Koa (Koawin est ): 14.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.37 Octanol/air (Koa) model: 108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.0759 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.086E+007 Log Koc: 7.036 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 = 3.709 (BCF = 5112) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 2.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.668E+007 hours (1.528E+006 days) Half-Life from Model Lake : 4.001E+008 hours (1.667E+007 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.00152 1.16 1000 Water 3.27 1.44e+003 1000 Soil 54.3 2.88e+003 1000 Sediment 42.5 1.3e+004 0 Persistence Time: 4.56e+003 hr
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