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Ethyl {[6-chloro-2-(4-methoxyphenyl)-1H-benzimidazol-1-yl]oxy}acetate
CCOC(=O)COn1c2cc(ccc2nc1c3ccc(cc3)OC)Cl
InChI=1S/C18H17ClN2O4/c1-3-24-17(22)11-25-21-16-10-13(19)6-9-15(16)20-18(21)12-4-7-14(23-2)8-5-12/h4-10H,3,11H2,1-2H3
XMSOHCLQYLJLCS-UHFFFAOYSA-N
CSID:3071112, http://www.chemspider.com/Chemical-Structure.3071112.html (accessed 18:28, May 16, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.48 (Adapted Stein & Brown method) Melting Pt (deg C): 221.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.93E-011 (Modified Grain method) Subcooled liquid VP: 8.8E-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): 2.82 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.167E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6994 Biowin2 (Non-Linear Model) : 0.9000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2773 (weeks-months) Biowin4 (Primary Survey Model) : 3.4679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3411 Biowin6 (MITI Non-Linear Model): 0.0690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0085 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): 1.17E-006 Pa (8.8E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7957 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.411E+004 Log Koc: 4.150 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.153E+000 L/mol-sec Kb Half-Life at pH 8: 3.726 days Kb Half-Life at pH 7: 37.263 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.254 (BCF = 179.5) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.17E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.533E+007 hours (3.972E+006 days) Half-Life from Model Lake : 1.04E+009 hours (4.333E+007 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.0118 6.79 1000 Water 11.4 900 1000 Soil 86.7 1.8e+003 1000 Sediment 1.85 8.1e+003 0 Persistence Time: 1.81e+003 hr
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