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- Double-bond stereo
(2E)-2-(1H-Benzimidazol-2-yl)-3-(3,4-dimethoxyphenyl)acrylonitrile
COc1ccc(cc1OC)/C=C(\C#N)/c2[nH]c3ccccc3n2
InChI=1S/C18H15N3O2/c1-22-16-8-7-12(10-17(16)23-2)9-13(11-19)18-20-14-5-3-4-6-15(14)21-18/h3-10H,1-2H3,(H,20,21)/b13-9+
SIPOTHFKLAFEAC-UKTHLTGXSA-N
CSID:4451835, http://www.chemspider.com/Chemical-Structure.4451835.html (accessed 16:36, May 4, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.89 (Adapted Stein & Brown method) Melting Pt (deg C): 234.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-012 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 46.48 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.636 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 : 6.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.359E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -11.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1730 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3258 (weeks-months) Biowin4 (Primary Survey Model) : 3.4962 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3304 Biowin6 (MITI Non-Linear Model): 0.0758 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2914 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): 2.33E-007 Pa (1.75E-009 mm Hg) Log Koa (Koawin est ): 14.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.9 Octanol/air (Koa) model: 28.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.8968 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.919 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4257 Log Koc: 3.629 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 = 1.217 (BCF = 16.46) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 6.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.557E+010 hours (6.488E+008 days) Half-Life from Model Lake : 1.699E+011 hours (7.078E+009 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 0.000429 3.26 1000 Water 16.2 900 1000 Soil 83.7 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 1.64e+003 hr
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