Try beta.chemspider
- 3 of 3 defined stereocentres
17-Methyl-3-phenoxymorphinan
CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc4c3cc(cc4)Oc5ccccc5
InChI=1S/C23H27NO/c1-24-14-13-23-12-6-5-9-20(23)22(24)15-17-10-11-19(16-21(17)23)25-18-7-3-2-4-8-18/h2-4,7-8,10-11,16,20,22H,5-6,9,12-15H2,1H3/t20-,22-,23-/m0/s1
PWLXGNOVURURNQ-PMVMPFDFSA-N
CSID:13085497, http://www.chemspider.com/Chemical-Structure.13085497.html (accessed 13:33, May 4, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.41 (Adapted Stein & Brown method) Melting Pt (deg C): 169.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-008 (Modified Grain method) Subcooled liquid VP: 2.49E-006 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): 1.302 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.693E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -4.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4596 Biowin2 (Non-Linear Model) : 0.1645 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9592 (months ) Biowin4 (Primary Survey Model) : 3.0072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1211 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7153 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): 0.000332 Pa (2.49E-006 mm Hg) Log Koa (Koawin est ): 9.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00904 Octanol/air (Koa) model: 0.00187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.246 Mackay model : 0.42 Octanol/air (Koa) model: 0.13 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 355.3228 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.674 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.187500 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.302 Hrs Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.126E+005 Log Koc: 5.910 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 = 3.614 (BCF = 4114) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 1.28E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 837.2 hours (34.88 days) Half-Life from Model Lake : 9286 hours (386.9 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.66 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 0.0098 0.636 1000 Water 4.82 1.44e+003 1000 Soil 45.4 2.88e+003 1000 Sediment 49.8 1.3e+004 0 Persistence Time: 3.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight