Try beta.chemspider
- 1 of 1 defined stereocentres
5-{6-[(3R)-1-Azabicyclo[2.2.2]oct-3-yloxy]-3-pyridazinyl}-1H-indole
C1CN2CCC1[C@H](C2)OC3=NN=C(C=C3)C4=CC5=C(C=C4)NC=C5
InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1
LUKNJAQKVPBDSC-SFHVURJKSA-N
CSID:9326471, http://www.chemspider.com/Chemical-Structure.9326471.html (accessed 16:56, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.64 (Adapted Stein & Brown method) Melting Pt (deg C): 226.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-011 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 213.5 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 404.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.615E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -12.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5217 Biowin2 (Non-Linear Model) : 0.1801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1782 (months ) Biowin4 (Primary Survey Model) : 3.1746 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0504 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2499 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): 6.45E-007 Pa (4.84E-009 mm Hg) Log Koa (Koawin est ): 15.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65 Octanol/air (Koa) model: 1.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.2040 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.148 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 8.765E+004 Log Koc: 4.943 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 = 1.687 (BCF = 48.68) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 5.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+011 hours (7.464E+009 days) Half-Life from Model Lake : 1.954E+012 hours (8.143E+010 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 8.05e-006 0.972 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.327 1.3e+004 0 Persistence Time: 2.72e+003 hr
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