Try beta.chemspider
3-[6-(Diethylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-{[1-(4-fluorobenzyl)-4-piperidinyl]methyl}propanamide
CCN(CC)c1ccc2nnc(n2n1)CCC(=O)NCC3CCN(CC3)Cc4ccc(cc4)F
InChI=1S/C25H34FN7O/c1-3-32(4-2)24-10-9-22-28-29-23(33(22)30-24)11-12-25(34)27-17-19-13-15-31(16-14-19)18-20-5-7-21(26)8-6-20/h5-10,19H,3-4,11-18H2,1-2H3,(H,27,34)
HXUQMTJXXRIJAN-UHFFFAOYSA-N
CSID:20355316, http://www.chemspider.com/Chemical-Structure.20355316.html (accessed 02:04, Apr 29, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.54 (Adapted Stein & Brown method) Melting Pt (deg C): 272.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-014 (Modified Grain method) Subcooled liquid VP: 1.4E-011 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): 0.2298 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5511.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.148E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -18.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4308 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1202 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7475 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4769 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0790 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): 1.87E-009 Pa (1.4E-011 mm Hg) Log Koa (Koawin est ): 23.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+003 Octanol/air (Koa) model: 3.92E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.1951 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.981E+006 Log Koc: 6.902 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 = 2.636 (BCF = 432.9) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 3.28E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.86E+017 hours (1.608E+016 days) Half-Life from Model Lake : 4.211E+018 hours (1.754E+017 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 6.45e-010 1.63 1000 Water 3.74 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 3.75 3.89e+004 0 Persistence Time: 8.4e+003 hr
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