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- Double-bond stereo
(2E)-3-(4-Methoxyphenyl)-1-{2-[(4-methylbenzyl)sulfanyl]-1H-benzimidazol-1-yl}-2-propen-1-one
Cc1ccc(cc1)CSc2nc3ccccc3n2C(=O)/C=C/c4ccc(cc4)OC
InChI=1S/C25H22N2O2S/c1-18-7-9-20(10-8-18)17-30-25-26-22-5-3-4-6-23(22)27(25)24(28)16-13-19-11-14-21(29-2)15-12-19/h3-16H,17H2,1-2H3/b16-13+
HTMIKOVXGKHVCT-DTQAZKPQSA-N
CSID:4702338, http://www.chemspider.com/Chemical-Structure.4702338.html (accessed 06:42, Jul 6, 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) = 6.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.72 (Adapted Stein & Brown method) Melting Pt (deg C): 261.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-013 (Modified Grain method) Subcooled liquid VP: 5.9E-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): 0.008902 log Kow used: 6.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.436E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.38 (KowWin est) Log Kaw used: -10.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7368 Biowin2 (Non-Linear Model) : 0.4870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1502 (months ) Biowin4 (Primary Survey Model) : 3.2583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2287 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7368 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): 7.87E-009 Pa (5.9E-011 mm Hg) Log Koa (Koawin est ): 16.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 381 Octanol/air (Koa) model: 2.4E+004 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 = 254.4095 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 257.0695 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.505 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.957 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 3.955E+005 Log Koc: 5.597 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 = 4.211 (BCF = 1.624e+004) log Kow used: 6.38 (estimated) Volatilization from Water: Henry LC: 5.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.99E+009 hours (8.292E+007 days) Half-Life from Model Lake : 2.171E+010 hours (9.046E+008 days) Removal In Wastewater Treatment: Total removal: 93.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.47 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 0.00818 0.972 1000 Water 2.03 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 61.7 1.3e+004 0 Persistence Time: 4.51e+003 hr
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