Try beta.chemspider
- 1 of 1 defined stereocentres
- Non-standard isotope
3-[(2S)-2-Azetidinylmethoxy]-2-(~18~F)fluoropyridine
c1cc(c(nc1)[18F])OC[C@@H]2CCN2
InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1/i10-1
GVOOYVOZPRROMP-GBSHIBCGSA-N
CSID:397124, http://www.chemspider.com/Chemical-Structure.397124.html (accessed 15:18, Apr 26, 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.36 (Adapted Stein & Brown method) Melting Pt (deg C): 74.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00368 (Modified Grain method) Subcooled liquid VP: 0.0108 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): 9.754e+004 log Kow used: 0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5731e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.045E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -8.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0180 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1417 (months ) Biowin4 (Primary Survey Model) : 3.7000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5085 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3716 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): 1.44 Pa (0.0108 mm Hg) Log Koa (Koawin est ): 9.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-006 Octanol/air (Koa) model: 0.000533 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-005 Mackay model : 0.000167 Octanol/air (Koa) model: 0.0409 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.5201 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1300 Log Koc: 3.114 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 = 0.500 (BCF = 3.162) log Kow used: 0.88 (estimated) Volatilization from Water: Henry LC: 8.54E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.254E+006 hours (3.856E+005 days) Half-Life from Model Lake : 1.01E+008 hours (4.206E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000922 5.29 1000 Water 44.6 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 0.0933 1.3e+004 0 Persistence Time: 1.26e+003 hr
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