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- Double-bond stereo
(2E)-3-{4-[(4-Bromobenzyl)oxy]-3-methoxyphenyl}-2-(1-ethyl-1H-benzimidazol-2-yl)acrylonitrile
CCn1c2ccccc2nc1/C(=C/c3ccc(c(c3)OC)OCc4ccc(cc4)Br)/C#N
InChI=1S/C26H22BrN3O2/c1-3-30-23-7-5-4-6-22(23)29-26(30)20(16-28)14-19-10-13-24(25(15-19)31-2)32-17-18-8-11-21(27)12-9-18/h4-15H,3,17H2,1-2H3/b20-14+
VYNGQOAZYARLAT-XSFVSMFZSA-N
CSID:12252126, http://www.chemspider.com/Chemical-Structure.12252126.html (accessed 07:13, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.55 (Adapted Stein & Brown method) Melting Pt (deg C): 280.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-015 (Modified Grain method) Subcooled liquid VP: 4.69E-012 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): 0.002713 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.663E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -11.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9755 Biowin2 (Non-Linear Model) : 0.9717 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7853 (months ) Biowin4 (Primary Survey Model) : 3.0786 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0208 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0716 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): 6.25E-010 Pa (4.69E-012 mm Hg) Log Koa (Koawin est ): 17.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.8E+003 Octanol/air (Koa) model: 1.36E+005 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 = 74.3613 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.726 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 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 : 9.044E+005 Log Koc: 5.956 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 = 4.016 (BCF = 1.038e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 5.98E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.164E+010 hours (9.015E+008 days) Half-Life from Model Lake : 2.36E+011 hours (9.835E+009 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.0196 2.98 1000 Water 2.42 1.44e+003 1000 Soil 41.1 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 4.47e+003 hr
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