Try beta.chemspider
- 3 of 3 defined stereocentres
(13alpha,14alpha)-17-[2-(2-Furyl)ethyl]morphinan-3-ol
c1cc(oc1)CCN2CC[C@]34CCCC[C@@H]3[C@@H]2Cc5c4cc(cc5)O
InChI=1S/C22H27NO2/c24-17-7-6-16-14-21-19-5-1-2-9-22(19,20(16)15-17)10-12-23(21)11-8-18-4-3-13-25-18/h3-4,6-7,13,15,19,21,24H,1-2,5,8-12,14H2/t19-,21+,22-/m1/s1
ANCZOEKEGCHEKY-BAGYTPMASA-N
CSID:4588872, http://www.chemspider.com/Chemical-Structure.4588872.html (accessed 07:57, Apr 24, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.80 (Adapted Stein & Brown method) Melting Pt (deg C): 190.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.23E-011 (Modified Grain method) Subcooled liquid VP: 5.02E-009 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): 0.4049 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.012E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -7.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4111 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0716 (months ) Biowin4 (Primary Survey Model) : 2.9803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0520 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8041 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): 6.69E-007 Pa (5.02E-009 mm Hg) Log Koa (Koawin est ): 12.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.48 Octanol/air (Koa) model: 0.506 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 445.1631 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.300 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.081E+005 Log Koc: 5.034 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 = 3.141 (BCF = 1384) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 1.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.272E+005 hours (3.863E+004 days) Half-Life from Model Lake : 1.012E+007 hours (4.215E+005 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0116 0.554 1000 Water 8.93 1.44e+003 1000 Soil 64.4 2.88e+003 1000 Sediment 26.7 1.3e+004 0 Persistence Time: 2.21e+003 hr
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