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- Double-bond stereo
1-(2-Chloroethyl)-6-methyl-2-[(E)-2-(6-methyl-1H-benzimidazol-2-yl)vinyl]-1H-benzimidazole
Cc1ccc2c(c1)[nH]c(n2)/C=C/c3nc4ccc(cc4n3CCCl)C
InChI=1S/C20H19ClN4/c1-13-3-5-15-17(11-13)23-19(22-15)7-8-20-24-16-6-4-14(2)12-18(16)25(20)10-9-21/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b8-7+
XFSCHXNVIWAFJH-BQYQJAHWSA-N
CSID:4760764, http://www.chemspider.com/Chemical-Structure.4760764.html (accessed 05:57, Apr 26, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.83 (Adapted Stein & Brown method) Melting Pt (deg C): 273.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-014 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 0.01175 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.840E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -9.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5785 Biowin2 (Non-Linear Model) : 0.0646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1009 (months ) Biowin4 (Primary Survey Model) : 3.1039 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0871 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5898 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): 1.63E-009 Pa (1.22E-011 mm Hg) Log Koa (Koawin est ): 14.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+003 Octanol/air (Koa) model: 212 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 = 178.5388 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.1387 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.690 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.399E+005 Log Koc: 5.146 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 = 3.454 (BCF = 2842) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 6.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.576E+008 hours (6.565E+006 days) Half-Life from Model Lake : 1.719E+009 hours (7.162E+007 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.0143 0.867 1000 Water 6.09 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 42.1 1.3e+004 0 Persistence Time: 2.76e+003 hr
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