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N,N-Dimethyl-4-[1-(3-phenoxypropyl)-1H-benzimidazol-2-yl]aniline
CN(C)c1ccc(cc1)c2nc3ccccc3n2CCCOc4ccccc4
InChI=1S/C24H25N3O/c1-26(2)20-15-13-19(14-16-20)24-25-22-11-6-7-12-23(22)27(24)17-8-18-28-21-9-4-3-5-10-21/h3-7,9-16H,8,17-18H2,1-2H3
HSVOVNYYGZAQLO-UHFFFAOYSA-N
CSID:2193431, http://www.chemspider.com/Chemical-Structure.2193431.html (accessed 22:47, Apr 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.99 (Adapted Stein & Brown method) Melting Pt (deg C): 239.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-012 (Modified Grain method) Subcooled liquid VP: 9.07E-010 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): 0.03826 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.532E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -8.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6254 Biowin2 (Non-Linear Model) : 0.3913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0873 (months ) Biowin4 (Primary Survey Model) : 3.1058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0267 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1643 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): 1.21E-007 Pa (9.07E-010 mm Hg) Log Koa (Koawin est ): 14.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.8 Octanol/air (Koa) model: 73.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.2478 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.777 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.928E+005 Log Koc: 5.285 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 = 3.879 (BCF = 7573) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 7.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.55E+007 hours (6.459E+005 days) Half-Life from Model Lake : 1.691E+008 hours (7.046E+006 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0109 0.926 1000 Water 3.15 1.44e+003 1000 Soil 38.9 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 3.76e+003 hr
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