2-(2,2-Dimethylpropyl)-1-pentyl-1H-benzimidazole
n2c1ccccc1n(c2CC(C)(C)C)CCCCC
InChI=1S/C17H26N2/c1-5-6-9-12-19-15-11-8-7-10-14(15)18-16(19)13-17(2,3)4/h7-8,10-11H,5-6,9,12-13H2,1-4H3
QQELONLKRZVSFL-UHFFFAOYSA-N
CSID:6039773, http://www.chemspider.com/Chemical-Structure.6039773.html (accessed 09:48, Apr 19, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.69 (Adapted Stein & Brown method) Melting Pt (deg C): 142.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-007 (Modified Grain method) Subcooled liquid VP: 8.94E-006 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): 0.1196 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.33E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.652E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -2.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6037 Biowin2 (Non-Linear Model) : 0.5092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6395 (weeks-months) Biowin4 (Primary Survey Model) : 3.5220 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1875 Biowin6 (MITI Non-Linear Model): 0.0844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5337 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): 0.00119 Pa (8.94E-006 mm Hg) Log Koa (Koawin est ): 8.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00252 Octanol/air (Koa) model: 0.000102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0833 Mackay model : 0.168 Octanol/air (Koa) model: 0.00808 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3962 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.332 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.814E+004 Log Koc: 4.449 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 = 4.033 (BCF = 1.079e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 8.33E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.94 hours Half-Life from Model Lake : 275.9 hours (11.5 days) Removal In Wastewater Treatment: Total removal: 92.71 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.88 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0537 2.66 1000 Water 3.42 900 1000 Soil 35.6 1.8e+003 1000 Sediment 60.9 8.1e+003 0 Persistence Time: 2.46e+003 hr
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