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Ethyl [2-(1-ethyl-1H-pyrazol-3-yl)-1H-benzimidazol-1-yl]acetate
CCn1ccc(n1)c2nc3ccccc3n2CC(=O)OCC
InChI=1S/C16H18N4O2/c1-3-19-10-9-13(18-19)16-17-12-7-5-6-8-14(12)20(16)11-15(21)22-4-2/h5-10H,3-4,11H2,1-2H3
ZSSSOZZOYMWHOO-UHFFFAOYSA-N
CSID:21266914, http://www.chemspider.com/Chemical-Structure.21266914.html (accessed 01:51, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.42 (Adapted Stein & Brown method) Melting Pt (deg C): 205.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-010 (Modified Grain method) Subcooled liquid VP: 6.78E-008 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): 64.37 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.105E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -8.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7797 Biowin2 (Non-Linear Model) : 0.9454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6801 (weeks-months) Biowin4 (Primary Survey Model) : 3.6463 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3667 Biowin6 (MITI Non-Linear Model): 0.1690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3542 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): 9.04E-006 Pa (6.78E-008 mm Hg) Log Koa (Koawin est ): 11.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.332 Octanol/air (Koa) model: 0.0782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 0.862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1338 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1221 Log Koc: 3.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.365 (BCF = 23.16) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 3.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.748E+007 hours (1.145E+006 days) Half-Life from Model Lake : 2.998E+008 hours (1.249E+007 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.00516 2 1000 Water 14.9 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.172 8.1e+003 0 Persistence Time: 1.64e+003 hr
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