- Double-bond stereo
2-[(E)-2-(4-Methoxyphenyl)vinyl]-1-nonyl-1H-benzimidazole
CCCCCCCCCn1c2ccccc2nc1/C=C/c3ccc(cc3)OC
InChI=1S/C25H32N2O/c1-3-4-5-6-7-8-11-20-27-24-13-10-9-12-23(24)26-25(27)19-16-21-14-17-22(28-2)18-15-21/h9-10,12-19H,3-8,11,20H2,1-2H3/b19-16+
NVCMPIMJHUMUSW-KNTRCKAVSA-N
CSID:4866997, http://www.chemspider.com/Chemical-Structure.4866997.html (accessed 16:13, Mar 25, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.27 (Adapted Stein & Brown method) Melting Pt (deg C): 228.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-011 (Modified Grain method) Subcooled liquid VP: 3.91E-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): 0.0003333 log Kow used: 8.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.835E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.32 (KowWin est) Log Kaw used: -5.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8086 Biowin2 (Non-Linear Model) : 0.8524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6073 (weeks-months) Biowin4 (Primary Survey Model) : 3.6507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2614 Biowin6 (MITI Non-Linear Model): 0.0738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1653 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): 5.21E-007 Pa (3.91E-009 mm Hg) Log Koa (Koawin est ): 13.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.2356 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 129.8356 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.050 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.291E+006 Log Koc: 6.360 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 = 1.498 (BCF = 31.46) log Kow used: 8.32 (estimated) Volatilization from Water: Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+004 hours (459.7 days) Half-Life from Model Lake : 1.205E+005 hours (5021 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0155 1.07 1000 Water 1.9 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.13e+003 hr
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