Try beta.chemspider
Methyl 4-[(3-{6-[(4-chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanoyl)amino]benzoate
COC(=O)c1ccc(cc1)NC(=O)CCc2nnc3n2nc(cc3)NCc4ccc(cc4)Cl
InChI=1S/C23H21ClN6O3/c1-33-23(32)16-4-8-18(9-5-16)26-22(31)13-12-21-28-27-20-11-10-19(29-30(20)21)25-14-15-2-6-17(24)7-3-15/h2-11H,12-14H2,1H3,(H,25,29)(H,26,31)
VWVWEDVMDYMJQW-UHFFFAOYSA-N
CSID:20414688, http://www.chemspider.com/Chemical-Structure.20414688.html (accessed 05:11, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.08 (Adapted Stein & Brown method) Melting Pt (deg C): 286.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-015 (Modified Grain method) Subcooled liquid VP: 2.19E-012 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): 0.4697 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.595E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -20.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5490 Biowin2 (Non-Linear Model) : 0.4582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8414 (months ) Biowin4 (Primary Survey Model) : 3.2691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3315 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3770 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): 2.92E-010 Pa (2.19E-012 mm Hg) Log Koa (Koawin est ): 24.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+004 Octanol/air (Koa) model: 4.29E+011 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 = 29.4849 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.353 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 : 1.416E+005 Log Koc: 5.151 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.372 (BCF = 235.4) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.37E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.215E+018 hours (3.839E+017 days) Half-Life from Model Lake : 1.005E+020 hours (4.188E+018 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 5.41e-010 8.71 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
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