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- Double-bond stereo
(E)-2-(1-Benzyl-1H-benzimidazol-2-yl)-1-phenylvinyl benzoate
c1ccc(cc1)Cn2c3ccccc3nc2/C=C(\c4ccccc4)/OC(=O)c5ccccc5
InChI=1S/C29H22N2O2/c32-29(24-16-8-3-9-17-24)33-27(23-14-6-2-7-15-23)20-28-30-25-18-10-11-19-26(25)31(28)21-22-12-4-1-5-13-22/h1-20H,21H2/b27-20+
DMQWWJXOLRGXSL-NHFJDJAPSA-N
CSID:4658591, http://www.chemspider.com/Chemical-Structure.4658591.html (accessed 17:53, Jul 3, 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) = 7.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.71 (Adapted Stein & Brown method) Melting Pt (deg C): 268.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-014 (Modified Grain method) Subcooled liquid VP: 2.25E-011 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): 0.001802 log Kow used: 7.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00056159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.496E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.07 (KowWin est) Log Kaw used: -8.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1010 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4540 (weeks-months) Biowin4 (Primary Survey Model) : 3.4702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1183 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2315 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): 3E-009 Pa (2.25E-011 mm Hg) Log Koa (Koawin est ): 15.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+003 Octanol/air (Koa) model: 1.3E+003 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 = 130.1353 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.986 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 1.008E+007 Log Koc: 7.004 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.898E-002 L/mol-sec Kb Half-Life at pH 8: 163.788 days Kb Half-Life at pH 7: 4.484 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.710 (BCF = 5.132e+004) log Kow used: 7.07 (estimated) Volatilization from Water: Henry LC: 5.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.241E+007 hours (9.339E+005 days) Half-Life from Model Lake : 2.445E+008 hours (1.019E+007 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.0107 0.703 1000 Water 2.1 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.7 8.1e+003 0 Persistence Time: 3.05e+003 hr
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