Try beta.chemspider
(6-Chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-(1H-tetrazol-1-yl)benzoate
Clc1cn2cc(nc2cc1)COC(=O)c3cccc(c3)n4nnnc4
InChI=1S/C16H11ClN6O2/c17-12-4-5-15-19-13(8-22(15)7-12)9-25-16(24)11-2-1-3-14(6-11)23-10-18-20-21-23/h1-8,10H,9H2
INVIJSZJQOBZJJ-UHFFFAOYSA-N
CSID:7126635, http://www.chemspider.com/Chemical-Structure.7126635.html (accessed 20:04, Jul 6, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.65 (Adapted Stein & Brown method) Melting Pt (deg C): 230.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method) Subcooled liquid VP: 3.02E-009 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): 86.69 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 242.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.012E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -15.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5704 Biowin2 (Non-Linear Model) : 0.5088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3488 (weeks-months) Biowin4 (Primary Survey Model) : 3.3995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0249 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2605 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): 4.03E-007 Pa (3.02E-009 mm Hg) Log Koa (Koawin est ): 17.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45 Octanol/air (Koa) model: 2.31E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7472 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.751E+004 Log Koc: 4.829 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.610E-001 L/mol-sec Kb Half-Life at pH 8: 49.818 days Kb Half-Life at pH 7: 1.364 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.946 (BCF = 8.827) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 3.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.072E+014 hours (1.28E+013 days) Half-Life from Model Lake : 3.351E+015 hours (1.396E+014 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 1.47e-008 8.35 1000 Water 20.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.0951 8.1e+003 0 Persistence Time: 1.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight