1-Allyl-2-(4-methylphenyl)-1H-benzimidazole
Cc1ccc(cc1)c2nc3ccccc3n2CC=C
InChI=1S/C17H16N2/c1-3-12-19-16-7-5-4-6-15(16)18-17(19)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3
CKBNTAMQUSYEBC-UHFFFAOYSA-N
CSID:844462, http://www.chemspider.com/Chemical-Structure.844462.html (accessed 17:25, Mar 28, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.03 (Adapted Stein & Brown method) Melting Pt (deg C): 168.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-008 (Modified Grain method) Subcooled liquid VP: 9.72E-007 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): 1.463 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.214E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -4.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6840 Biowin2 (Non-Linear Model) : 0.5149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5755 (weeks-months) Biowin4 (Primary Survey Model) : 3.4209 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1485 Biowin6 (MITI Non-Linear Model): 0.0542 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4937 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): 0.00013 Pa (9.72E-007 mm Hg) Log Koa (Koawin est ): 9.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0231 Octanol/air (Koa) model: 0.000601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.455 Mackay model : 0.649 Octanol/air (Koa) model: 0.0459 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.0631 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.365 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.973E+004 Log Koc: 4.599 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 = 3.103 (BCF = 1268) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 8.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1062 hours (44.25 days) Half-Life from Model Lake : 1.172E+004 hours (488.3 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.04 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0759 2.44 1000 Water 11.9 900 1000 Soil 64.1 1.8e+003 1000 Sediment 23.9 8.1e+003 0 Persistence Time: 1.42e+003 hr
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