Try beta.chemspider
7-[3-(Benzyloxy)cyclobutyl]-3-(2-fluorophenyl)-6-[(2-methyl-2,3-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,2,4]triazolo[4,3-b]pyridazine
Fc1ccccc1c3nnc4cc(c(OCC2/N=C\NN2C)nn34)C6CC(OCc5ccccc5)C6
InChI=1S/C26H26FN7O2/c1-33-24(28-16-29-33)15-36-26-21(18-11-19(12-18)35-14-17-7-3-2-4-8-17)13-23-30-31-25(34(23)32-26)20-9-5-6-10-22(20)27/h2-10,13,16,18-19,24H,11-12,14-15H2,1H3,(H,28,29)
PXZWSLSDJMJKRT-UHFFFAOYSA-N
CSID:8045759, http://www.chemspider.com/Chemical-Structure.8045759.html (accessed 22:27, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.86 (Adapted Stein & Brown method) Melting Pt (deg C): 306.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-016 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 0.5583 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2098.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -15.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3272 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5952 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1615 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7539 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2432 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): 1.99E-011 Pa (1.49E-013 mm Hg) Log Koa (Koawin est ): 19.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+005 Octanol/air (Koa) model: 8.71E+006 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 = 146.8316 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 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 : 5.817E+006 Log Koc: 6.765 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 = 2.174 (BCF = 149.4) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 3.7E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.494E+014 hours (1.456E+013 days) Half-Life from Model Lake : 3.812E+015 hours (1.588E+014 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 9e-005 1.75 1000 Water 4.39 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.906 3.89e+004 0 Persistence Time: 7.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight