Try beta.chemspider
3-{6-[4-(3-Methoxyphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-(3-pyridinylmethyl)propanamide
COc1cccc(c1)N2CCN(CC2)c3ccc4nnc(n4n3)CCC(=O)NCc5cccnc5
InChI=1S/C25H28N8O2/c1-35-21-6-2-5-20(16-21)31-12-14-32(15-13-31)24-8-7-22-28-29-23(33(22)30-24)9-10-25(34)27-18-19-4-3-11-26-17-19/h2-8,11,16-17H,9-10,12-15,18H2,1H3,(H,27,34)
NPOZCFMSSYODCW-UHFFFAOYSA-N
CSID:20354923, http://www.chemspider.com/Chemical-Structure.20354923.html (accessed 08:49, Apr 24, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.48 (Adapted Stein & Brown method) Melting Pt (deg C): 296.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-016 (Modified Grain method) Subcooled liquid VP: 5.9E-013 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): 91.29 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 781.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.801E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -23.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3542 Biowin2 (Non-Linear Model) : 0.0138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2439 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7852 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4755 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6795 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): 7.87E-011 Pa (5.9E-013 mm Hg) Log Koa (Koawin est ): 26.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E+004 Octanol/air (Koa) model: 2.85E+013 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 = 276.7070 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.831 Min 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 : 8.846E+005 Log Koc: 5.947 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 = 1.437 (BCF = 27.34) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.24E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.026E+022 hours (4.277E+020 days) Half-Life from Model Lake : 1.12E+023 hours (4.665E+021 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 9.85e-013 0.928 1000 Water 8.74 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.141 3.89e+004 0 Persistence Time: 5.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight