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- Double-bond stereo
1-Heptyl-2-[(E)-2-(4-methoxyphenyl)vinyl]-1H-benzimidazole
CCCCCCCn1c2ccccc2nc1/C=C/c3ccc(cc3)OC
InChI=1S/C23H28N2O/c1-3-4-5-6-9-18-25-22-11-8-7-10-21(22)24-23(25)17-14-19-12-15-20(26-2)16-13-19/h7-8,10-17H,3-6,9,18H2,1-2H3/b17-14+
PMVGLKMPRFQYQM-SAPNQHFASA-N
CSID:4711787, http://www.chemspider.com/Chemical-Structure.4711787.html (accessed 23:06, Apr 23, 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) = 7.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.07 (Adapted Stein & Brown method) Melting Pt (deg C): 214.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-010 (Modified Grain method) Subcooled liquid VP: 1.53E-008 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): 0.003406 log Kow used: 7.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.006E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.34 (KowWin est) Log Kaw used: -5.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8220 Biowin2 (Non-Linear Model) : 0.8959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6693 (weeks-months) Biowin4 (Primary Survey Model) : 3.6911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2460 Biowin6 (MITI Non-Linear Model): 0.0706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2173 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): 2.04E-006 Pa (1.53E-008 mm Hg) Log Koa (Koawin est ): 12.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47 Octanol/air (Koa) model: 2.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.4095 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 127.0095 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.075 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.011 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): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.734E+005 Log Koc: 5.828 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 = 4.343 (BCF = 2.205e+004) log Kow used: 7.34 (estimated) Volatilization from Water: Henry LC: 5.82E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+004 hours (782.6 days) Half-Life from Model Lake : 2.05E+005 hours (8544 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.0158 1.08 1000 Water 2 900 1000 Soil 29.1 1.8e+003 1000 Sediment 68.9 8.1e+003 0 Persistence Time: 3.1e+003 hr
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