Try beta.chemspider
- 5 of 5 defined stereocentres
(5alpha,6beta)-17-(Cyclopropylmethyl)-6-fluoro-4,5-epoxymorphinan-3,14-diol
c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)[C@@H](CC5)F)O)O
InChI=1S/C20H24FNO3/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13-,15-,18+,19+,20-/m1/s1
PFHGRTXJSIKXPW-GNUVVZJLSA-N
CSID:8625674, http://www.chemspider.com/Chemical-Structure.8625674.html (accessed 09:16, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.50 (Adapted Stein & Brown method) Melting Pt (deg C): 190.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-011 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 107.9 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 144.69 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 : 2.51E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -8.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1786 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9081 (months ) Biowin4 (Primary Survey Model) : 2.8742 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1646 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8351 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): 2.33E-007 Pa (1.75E-009 mm Hg) Log Koa (Koawin est ): 11.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.9 Octanol/air (Koa) model: 0.0294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.702 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 550.9924 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.977 Min Ozone Reaction: OVERALL Ozone Rate Constant = 316.074982 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.221 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.23 Log Koc: 1.828 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 = 0.911 (BCF = 8.145) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 2.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.335E+007 hours (1.806E+006 days) Half-Life from Model Lake : 4.729E+008 hours (1.971E+007 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.00299 0.0733 1000 Water 27.6 1.44e+003 1000 Soil 72.3 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 1.15e+003 hr
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