N-{1-[1-(3-Phenoxypropyl)-1H-benzimidazol-2-yl]ethyl}-2-furamide
CC(c1nc2ccccc2n1CCCOc3ccccc3)NC(=O)c4ccco4
InChI=1S/C23H23N3O3/c1-17(24-23(27)21-13-7-15-29-21)22-25-19-11-5-6-12-20(19)26(22)14-8-16-28-18-9-3-2-4-10-18/h2-7,9-13,15,17H,8,14,16H2,1H3,(H,24,27)
CHFNIWLRHAVLQX-UHFFFAOYSA-N
CSID:11076294, http://www.chemspider.com/Chemical-Structure.11076294.html (accessed 09:12, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.33 (Adapted Stein & Brown method) Melting Pt (deg C): 265.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-014 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 0.5483 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.112E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -12.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0323 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2482 (months ) Biowin4 (Primary Survey Model) : 3.5733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1129 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4493 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): 4.41E-009 Pa (3.31E-011 mm Hg) Log Koa (Koawin est ): 17.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 680 Octanol/air (Koa) model: 3.01E+004 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 = 169.6310 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.757 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.788E+005 Log Koc: 5.252 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 = 2.737 (BCF = 546) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 5.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.006E+011 hours (8.358E+009 days) Half-Life from Model Lake : 2.188E+012 hours (9.118E+010 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.00122 1.51 1000 Water 7.89 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.1 1.3e+004 0 Persistence Time: 3.01e+003 hr
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