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1-Isopropyl-N-(2-methylphenyl)-1H-benzimidazol-2-amine
Cc1ccccc1Nc2nc3ccccc3n2C(C)C
InChI=1S/C17H19N3/c1-12(2)20-16-11-7-6-10-15(16)19-17(20)18-14-9-5-4-8-13(14)3/h4-12H,1-3H3,(H,18,19)
MKJWUVGTVBUIOB-UHFFFAOYSA-N
CSID:3491488, http://www.chemspider.com/Chemical-Structure.3491488.html (accessed 14:07, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.51 (Adapted Stein & Brown method) Melting Pt (deg C): 171.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-008 (Modified Grain method) Subcooled liquid VP: 8.94E-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): 1.412 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5144 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.726E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -6.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4421 Biowin2 (Non-Linear Model) : 0.1101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4030 (weeks-months) Biowin4 (Primary Survey Model) : 3.2880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1776 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9019 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): 0.000119 Pa (8.94E-007 mm Hg) Log Koa (Koawin est ): 11.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0252 Octanol/air (Koa) model: 0.143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.476 Mackay model : 0.668 Octanol/air (Koa) model: 0.92 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 382.0658 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.157 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.048E+004 Log Koc: 4.020 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 = 3.031 (BCF = 1075) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 2.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.211E+005 hours (1.338E+004 days) Half-Life from Model Lake : 3.503E+006 hours (1.46E+005 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.015 0.672 1000 Water 11.4 900 1000 Soil 69.8 1.8e+003 1000 Sediment 18.8 8.1e+003 0 Persistence Time: 1.55e+003 hr
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