Try beta.chemspider
6-Chloro-3-phenyl[1,2,4]triazolo[4,3-b]pyridazine
c1ccc(cc1)c2nnc3n2nc(cc3)Cl
InChI=1S/C11H7ClN4/c12-9-6-7-10-13-14-11(16(10)15-9)8-4-2-1-3-5-8/h1-7H
CTKDTIYRVIGDLE-UHFFFAOYSA-N
CSID:796363, http://www.chemspider.com/Chemical-Structure.796363.html (accessed 10:23, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.30 (Adapted Stein & Brown method) Melting Pt (deg C): 152.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-006 (Modified Grain method) Subcooled liquid VP: 3.47E-005 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): 313.5 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1116.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.694E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -6.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5834 Biowin2 (Non-Linear Model) : 0.3815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5049 (weeks-months) Biowin4 (Primary Survey Model) : 3.3545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0896 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0160 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): 0.00463 Pa (3.47E-005 mm Hg) Log Koa (Koawin est ): 8.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000648 Octanol/air (Koa) model: 9.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0229 Mackay model : 0.0493 Octanol/air (Koa) model: 0.00743 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7942 E-12 cm3/molecule-sec Half-Life = 2.819 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6744 Log Koc: 3.829 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 = 1.088 (BCF = 12.26) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.636E+004 hours (2765 days) Half-Life from Model Lake : 7.241E+005 hours (3.017E+004 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.111 67.7 1000 Water 18.5 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight