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- Double-bond stereo
(2E)-1-[4-(1H-Benzimidazol-1-yl)phenyl]-3-(4-heptylphenyl)-2-propen-1-one
CCCCCCCc1ccc(cc1)/C=C/C(=O)c2ccc(cc2)n3cnc4c3cccc4
InChI=1S/C29H30N2O/c1-2-3-4-5-6-9-23-12-14-24(15-13-23)16-21-29(32)25-17-19-26(20-18-25)31-22-30-27-10-7-8-11-28(27)31/h7-8,10-22H,2-6,9H2,1H3/b21-16+
OKBUNDICCAGKCP-LTGZKZEYSA-N
CSID:4750109, http://www.chemspider.com/Chemical-Structure.4750109.html (accessed 23:16, 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) = 8.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.87 (Adapted Stein & Brown method) Melting Pt (deg C): 264.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-014 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 0.0002396 log Kow used: 8.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00011219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.966E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.16 (KowWin est) Log Kaw used: -10.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7163 Biowin2 (Non-Linear Model) : 0.2642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4663 (weeks-months) Biowin4 (Primary Survey Model) : 3.4164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1163 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3326 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): 4.81E-009 Pa (3.61E-011 mm Hg) Log Koa (Koawin est ): 19.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 623 Octanol/air (Koa) model: 2.51E+006 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 = 71.5001 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.1601 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.795 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.731 Hrs (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 : 6.035E+006 Log Koc: 6.781 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 = 2.385 (BCF = 242.6) log Kow used: 8.16 (estimated) Volatilization from Water: Henry LC: 3.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.478E+009 hours (1.449E+008 days) Half-Life from Model Lake : 3.795E+010 hours (1.581E+009 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0226 3.16 1000 Water 1.75 900 1000 Soil 34.3 1.8e+003 1000 Sediment 63.9 8.1e+003 0 Persistence Time: 3.54e+003 hr
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